2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid

C18H25NO7S — CID 87196310

IUPAC2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)OC1CCCC1(CCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO7S/c1-27(23,24)26-15-9-5-10-18(15,16(20)21)11-6-12-19-17(22)25-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,19,22)(H,20,21)
InChIKeyBRBWQHZSESQKBD-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.29
Rot. Bonds9

About 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid

2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid (PubChem CID 87196310) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid
PubChem CID87196310
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)OC1CCCC1(CCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO7S/c1-27(23,24)26-15-9-5-10-18(15,16(20)21)11-6-12-19-17(22)25-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,19,22)(H,20,21)
InChIKeyBRBWQHZSESQKBD-UHFFFAOYSA-N
XLogP2.29
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid
CID 123426633
benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate
CID 87574669
benzyl N-[3-(1-aminocyclopropyl)propyl]carbamate
CID 168763212
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-[3-(8-triethylsilyloxy-6-azaspiro[2.5]octan-6-yl)propyl]carbamate
CID 66782966
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid (CID 87196310) is 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid is CS(=O)(=O)OC1CCCC1(CCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid?
The InChIKey is BRBWQHZSESQKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-27(23,24)26-15-9-5-10-18(15,16(20)21)11-6-12-19-17(22)25-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid?
2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87196310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).