[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate

C21H29NO4 — CID 177462736

IUPAC[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate
SMILESC=CC[C@@]1(NC(=O)OCc2ccccc2)CCC[C@@H]1[C@@H](C)COC(C)=O
InChIInChI=1S/C21H29NO4/c1-4-12-21(13-8-11-19(21)16(2)14-25-17(3)23)22-20(24)26-15-18-9-6-5-7-10-18/h4-7,9-10,16,19H,1,8,11-15H2,2-3H3,(H,22,24)/t16-,19+,21+/m0/s1
InChIKeyNATNUKZIZMHMTL-LDQXTDLNSA-N
MW359.47 g/mol
LogP4.23
Rot. Bonds8

About [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate

[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate (PubChem CID 177462736) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate
PubChem CID177462736
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate
SMILESC=CC[C@@]1(NC(=O)OCc2ccccc2)CCC[C@@H]1[C@@H](C)COC(C)=O
InChIInChI=1S/C21H29NO4/c1-4-12-21(13-8-11-19(21)16(2)14-25-17(3)23)22-20(24)26-15-18-9-6-5-7-10-18/h4-7,9-10,16,19H,1,8,11-15H2,2-3H3,(H,22,24)/t16-,19+,21+/m0/s1
InChIKeyNATNUKZIZMHMTL-LDQXTDLNSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-[(1S,2R)-2-[(2R)-1-hydroxypropan-2-yl]-1-prop-2-enylcyclopentyl]carbamate
CID 10956996
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate
CID 139262776
benzyl N-[2-ethenyl-1-[[ethoxy(methyl)phosphoryl]carbonylamino]cyclopropyl]carbamate
CID 87142650
butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
CID 141136857
tert-butyl N-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-pent-4-enylcyclopentyl]carbamate
CID 11671194
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid
CID 167736065
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl acetate;N-ethenylpropan-1-amine
CID 161342303
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate?
The IUPAC name of [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate (CID 177462736) is [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate?
The canonical SMILES for [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate is C=CC[C@@]1(NC(=O)OCc2ccccc2)CCC[C@@H]1[C@@H](C)COC(C)=O.
What is the InChIKey of [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate?
The InChIKey is NATNUKZIZMHMTL-LDQXTDLNSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-12-21(13-8-11-19(21)16(2)14-25-17(3)23)22-20(24)26-15-18-9-6-5-7-10-18/h4-7,9-10,16,19H,1,8,11-15H2,2-3H3,(H,22,24)/t16-,19+,21+/m0/s1.
What are the key properties of [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate?
[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate has a molecular weight of 359.47 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate is sourced from PubChem (CID 177462736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).