phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate

C17H23NO4 — CID 174501892

IUPACphenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate
SMILESCC1([C@@H](N)CC(=O)OC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C17H23NO4/c1-17(9-5-6-10-17)14(18)11-15(19)22-16(20)21-12-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12,18H2,1H3/t14-/m0/s1
InChIKeyPLWDZJGUZCKQFH-AWEZNQCLSA-N
MW305.37 g/mol
LogP3.16
Rot. Bonds5

About phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate

phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate (PubChem CID 174501892) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate
PubChem CID174501892
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namephenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate
SMILESCC1([C@@H](N)CC(=O)OC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C17H23NO4/c1-17(9-5-6-10-17)14(18)11-15(19)22-16(20)21-12-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12,18H2,1H3/t14-/m0/s1
InChIKeyPLWDZJGUZCKQFH-AWEZNQCLSA-N
XLogP3.16
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.16
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

phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
CID 174326517
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
phenylmethoxycarbonyl acetate
CID 88811715
benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate
CID 11023790
phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate
CID 174379596
benzyl (2R)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394033
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394034
benzyl 4-amino-3-methylpentanoate
CID 174893438
1-(1-methylcyclopentyl)-4-phenylbutan-1-amine
CID 115849307
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
CID 123352150

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate?
The IUPAC name of phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate (CID 174501892) is phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate.
What is the SMILES notation for phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate?
The canonical SMILES for phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate is CC1([C@@H](N)CC(=O)OC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate?
The InChIKey is PLWDZJGUZCKQFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(9-5-6-10-17)14(18)11-15(19)22-16(20)21-12-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12,18H2,1H3/t14-/m0/s1.
What are the key properties of phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate?
phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate has a molecular weight of 305.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate is sourced from PubChem (CID 174501892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).