tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate

C16H29N3O4 — CID 126841777

IUPACtert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate
SMILESCC1CCC(CNC(=O)OC(C)(C)C)N(C(=O)CC(N)=O)C1C
InChIInChI=1S/C16H29N3O4/c1-10-6-7-12(9-18-15(22)23-16(3,4)5)19(11(10)2)14(21)8-13(17)20/h10-12H,6-9H2,1-5H3,(H2,17,20)(H,18,22)
InChIKeyQRHDMTCVBGACIA-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate (PubChem CID 126841777) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate
PubChem CID126841777
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Nametert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate
SMILESCC1CCC(CNC(=O)OC(C)(C)C)N(C(=O)CC(N)=O)C1C
InChIInChI=1S/C16H29N3O4/c1-10-6-7-12(9-18-15(22)23-16(3,4)5)19(11(10)2)14(21)8-13(17)20/h10-12H,6-9H2,1-5H3,(H2,17,20)(H,18,22)
InChIKeyQRHDMTCVBGACIA-UHFFFAOYSA-N
XLogP1.40
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-acetyl-5,6-dimethylpiperidin-2-yl)methyl]carbamate
CID 126829008
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 11131600
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride
CID 164953518
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate (CID 126841777) is tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate is CC1CCC(CNC(=O)OC(C)(C)C)N(C(=O)CC(N)=O)C1C.
What is the InChIKey of tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate?
The InChIKey is QRHDMTCVBGACIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-10-6-7-12(9-18-15(22)23-16(3,4)5)19(11(10)2)14(21)8-13(17)20/h10-12H,6-9H2,1-5H3,(H2,17,20)(H,18,22).
What are the key properties of tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-amino-3-oxopropanoyl)-5,6-dimethylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 126841777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).