tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate

C20H33N3O4 — CID 11188151

IUPACtert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(CC)(CC)C(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C20H33N3O4/c1-7-20(8-2,9-3)15(22-18(26)27-19(4,5)6)17(25)23-13-10-12(13)11-14(23)16(21)24/h7,12-15H,1,8-11H2,2-6H3,(H2,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1
InChIKeyFDZBUSGLCVOXNZ-LOKSQKBWSA-N
MW379.50 g/mol
LogP2.35
Rot. Bonds7

About tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 11188151) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate
PubChem CID11188151
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nametert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(CC)(CC)C(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C20H33N3O4/c1-7-20(8-2,9-3)15(22-18(26)27-19(4,5)6)17(25)23-13-10-12(13)11-14(23)16(21)24/h7,12-15H,1,8-11H2,2-6H3,(H2,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1
InChIKeyFDZBUSGLCVOXNZ-LOKSQKBWSA-N
XLogP2.35
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
CID 11257421
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
CID 169433797
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
CID 123235663
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
tert-butyl N-[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70254788
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate (CID 11188151) is tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate is C=CC(CC)(CC)C(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.
What is the InChIKey of tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is FDZBUSGLCVOXNZ-LOKSQKBWSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-7-20(8-2,9-3)15(22-18(26)27-19(4,5)6)17(25)23-13-10-12(13)11-14(23)16(21)24/h7,12-15H,1,8-11H2,2-6H3,(H2,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1.
What are the key properties of tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 379.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 11188151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).