[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate

C16H19NO5 — CID 174954381

IUPAC[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate
SMILESCCC(=O)CC(=O)OC1CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-2-12(18)8-15(19)22-14-9-13(14)17-16(20)21-10-11-6-4-3-5-7-11/h3-7,13-14H,2,8-10H2,1H3,(H,17,20)
InChIKeyGWIZGIBHYWAXDZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds7

About [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate

[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate (PubChem CID 174954381) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate.

Molecular Properties

Compound Name[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate
PubChem CID174954381
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate
SMILESCCC(=O)CC(=O)OC1CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-2-12(18)8-15(19)22-14-9-13(14)17-16(20)21-10-11-6-4-3-5-7-11/h3-7,13-14H,2,8-10H2,1H3,(H,17,20)
InChIKeyGWIZGIBHYWAXDZ-UHFFFAOYSA-N
XLogP1.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
ethyl 2-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]oxyacetate
CID 118505288
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147

Frequently Asked Questions

What is the IUPAC name of [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate?
The IUPAC name of [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate (CID 174954381) is [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate.
What is the SMILES notation for [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate?
The canonical SMILES for [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate is CCC(=O)CC(=O)OC1CC1NC(=O)OCc1ccccc1.
What is the InChIKey of [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate?
The InChIKey is GWIZGIBHYWAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-12(18)8-15(19)22-14-9-13(14)17-16(20)21-10-11-6-4-3-5-7-11/h3-7,13-14H,2,8-10H2,1H3,(H,17,20).
What are the key properties of [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate?
[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate has a molecular weight of 305.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate is sourced from PubChem (CID 174954381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).