[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate

C18H23NO4 — CID 123503657

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
SMILESCC(C)(C)OC(=O)NC1CC(OC(=O)c2ccccc2)C2CC12
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-14-10-15(13-9-12(13)14)22-16(20)11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)
InChIKeyAUNACDNIRMAZLH-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.15
Rot. Bonds3

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate (PubChem CID 123503657) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
PubChem CID123503657
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
SMILESCC(C)(C)OC(=O)NC1CC(OC(=O)c2ccccc2)C2CC12
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-14-10-15(13-9-12(13)14)22-16(20)11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)
InChIKeyAUNACDNIRMAZLH-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate
CID 11088413
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-(methylamino)-4-phenoxycyclopentyl]carbamate
CID 110152916
3-benzoyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67500512
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[2-(2-phenylpropylamino)cyclopropyl]carbamate
CID 107238153
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate (CID 123503657) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate is CC(C)(C)OC(=O)NC1CC(OC(=O)c2ccccc2)C2CC12.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate?
The InChIKey is AUNACDNIRMAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-14-10-15(13-9-12(13)14)22-16(20)11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3,(H,19,21).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate has a molecular weight of 317.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate is sourced from PubChem (CID 123503657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).