tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate

C20H31N3O4 — CID 11257421

IUPACtert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
SMILESC=CC1(C(NC(=O)OC(C)(C)C)C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)CCCC1
InChIInChI=1S/C20H31N3O4/c1-5-20(8-6-7-9-20)15(22-18(26)27-19(2,3)4)17(25)23-13-10-12(13)11-14(23)16(21)24/h5,12-15H,1,6-11H2,2-4H3,(H2,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1
InChIKeyCZUULRGLVBCBQU-LOKSQKBWSA-N
MW377.49 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate

tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate (PubChem CID 11257421) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
PubChem CID11257421
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
SMILESC=CC1(C(NC(=O)OC(C)(C)C)C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)CCCC1
InChIInChI=1S/C20H31N3O4/c1-5-20(8-6-7-9-20)15(22-18(26)27-19(2,3)4)17(25)23-13-10-12(13)11-14(23)16(21)24/h5,12-15H,1,6-11H2,2-4H3,(H2,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1
InChIKeyCZUULRGLVBCBQU-LOKSQKBWSA-N
XLogP2.10
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
tert-butyl N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-1-(1-ethenylcyclobutyl)-2-oxoethyl]carbamate
CID 89275874
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
tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate
CID 71567103
(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 159650960
tert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 144664550
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
tris((1S,3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);tert-butyl N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate;hydrate;dihydrochloride
CID 162223759
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 176629151
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate is C=CC1(C(NC(=O)OC(C)(C)C)C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)CCCC1.
What is the InChIKey of tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate?
The InChIKey is CZUULRGLVBCBQU-LOKSQKBWSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-20(8-6-7-9-20)15(22-18(26)27-19(2,3)4)17(25)23-13-10-12(13)11-14(23)16(21)24/h5,12-15H,1,6-11H2,2-4H3,(H2,21,24)(H,22,26)/t12-,13-,14-,15?/m0/s1.
What are the key properties of tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 11257421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).