tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine

C32H48N6O8 — CID 158604271

IUPACtert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine
SMILESC=C(C)N1CCC(ON)CC1.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(ON2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H32N4O7.C8H16N2O/c1-23(2,3)33-21(31)25-20(26-22(32)34-24(4,5)6)27-13-11-15(12-14-27)35-28-18(29)16-9-7-8-10-17(16)19(28)30;1-7(2)10-5-3-8(11-9)4-6-10/h7-10,15H,11-14H2,1-6H3,(H,25,26,31,32);8H,1,3-6,9H2,2H3
InChIKeyHWAFQPOMDMKPJY-UHFFFAOYSA-N
MW644.77 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine

tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine (PubChem CID 158604271) has the molecular formula C32H48N6O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine.

Molecular Properties

Compound Nametert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine
PubChem CID158604271
Molecular FormulaC32H48N6O8
Molecular Weight644.77 g/mol
Exact Mass644.35
IUPAC Nametert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine
SMILESC=C(C)N1CCC(ON)CC1.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(ON2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H32N4O7.C8H16N2O/c1-23(2,3)33-21(31)25-20(26-22(32)34-24(4,5)6)27-13-11-15(12-14-27)35-28-18(29)16-9-7-8-10-17(16)19(28)30;1-7(2)10-5-3-8(11-9)4-6-10/h7-10,15H,11-14H2,1-6H3,(H,25,26,31,32);8H,1,3-6,9H2,2H3
InChIKeyHWAFQPOMDMKPJY-UHFFFAOYSA-N
XLogP4.37
TPSA165.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.77
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171845
tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 158669449
(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 177491661
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 10952981
tert-butyl (3S)-4-[2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 10974923
tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68540477
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337
tert-butyl N-[[4-(4-amino-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023690
tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 170665431
tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 59647428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine?
The IUPAC name of tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine (CID 158604271) is tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine.
What is the SMILES notation for tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine?
The canonical SMILES for tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine is C=C(C)N1CCC(ON)CC1.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(ON2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine?
The InChIKey is HWAFQPOMDMKPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7.C8H16N2O/c1-23(2,3)33-21(31)25-20(26-22(32)34-24(4,5)6)27-13-11-15(12-14-27)35-28-18(29)16-9-7-8-10-17(16)19(28)30;1-7(2)10-5-3-8(11-9)4-6-10/h7-10,15H,11-14H2,1-6H3,(H,25,26,31,32);8H,1,3-6,9H2,2H3.
What are the key properties of tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine?
tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine has a molecular weight of 644.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine is sourced from PubChem (CID 158604271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).