tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C16H26N2O4 — CID 89298415

IUPACtert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2CC2(C=O)C1
InChIInChI=1S/C16H26N2O4/c1-10(2)12(17-14(21)22-15(3,4)5)13(20)18-7-11-6-16(11,8-18)9-19/h9-12H,6-8H2,1-5H3,(H,17,21)/t11?,12-,16?/m0/s1
InChIKeyNEMNVHMATSQXPL-BGMSHATGSA-N
MW310.39 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89298415) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID89298415
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2CC2(C=O)C1
InChIInChI=1S/C16H26N2O4/c1-10(2)12(17-14(21)22-15(3,4)5)13(20)18-7-11-6-16(11,8-18)9-19/h9-12H,6-8H2,1-5H3,(H,17,21)/t11?,12-,16?/m0/s1
InChIKeyNEMNVHMATSQXPL-BGMSHATGSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59441080
(3R,4S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59665839
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
CID 23435303
CID 23435303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 89298415) is tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2CC2(C=O)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NEMNVHMATSQXPL-BGMSHATGSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-10(2)12(17-14(21)22-15(3,4)5)13(20)18-7-11-6-16(11,8-18)9-19/h9-12H,6-8H2,1-5H3,(H,17,21)/t11?,12-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89298415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).