tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C18H31N3O6 — CID 123964887

IUPACtert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCOC(O)C=C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O6/c1-17(2,3)26-15(23)19-14(20-16(24)27-18(4,5)6)21-10-8-9-12(21)11-13(22)25-7/h11,13,22H,8-10H2,1-7H3,(H,19,20,23,24)
InChIKeyDJEWLQBTTJSKIA-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 123964887) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID123964887
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Nametert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCOC(O)C=C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O6/c1-17(2,3)26-15(23)19-14(20-16(24)27-18(4,5)6)21-10-8-9-12(21)11-13(22)25-7/h11,13,22H,8-10H2,1-7H3,(H,19,20,23,24)
InChIKeyDJEWLQBTTJSKIA-UHFFFAOYSA-N
XLogP2.75
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123
tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 20825963
dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
CID 138958229
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
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 N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023717
tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171882
tert-butyl (NZ)-N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118898
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-(3-sulfanylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 136655961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 123964887) is tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is COC(O)C=C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is DJEWLQBTTJSKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-17(2,3)26-15(23)19-14(20-16(24)27-18(4,5)6)21-10-8-9-12(21)11-13(22)25-7/h11,13,22H,8-10H2,1-7H3,(H,19,20,23,24).
What are the key properties of tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 385.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 123964887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).