1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H18N2O4 — CID 122011259

IUPAC1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1cc2ccccc2o1
InChIInChI=1S/C16H18N2O4/c1-10(14-8-11-4-2-3-5-13(11)22-14)17-16(21)18-7-6-12(9-18)15(19)20/h2-5,8,10,12H,6-7,9H2,1H3,(H,17,21)(H,19,20)/t10-,12?/m0/s1
InChIKeyIRVJXURQPNDPMI-NUHJPDEHSA-N
MW302.33 g/mol
LogP2.61
Rot. Bonds3

About 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011259) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011259
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1cc2ccccc2o1
InChIInChI=1S/C16H18N2O4/c1-10(14-8-11-4-2-3-5-13(11)22-14)17-16(21)18-7-6-12(9-18)15(19)20/h2-5,8,10,12H,6-7,9H2,1H3,(H,17,21)(H,19,20)/t10-,12?/m0/s1
InChIKeyIRVJXURQPNDPMI-NUHJPDEHSA-N
XLogP2.61
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716
4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122011260
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]cyclobutanecarboxamide
CID 9366149
N-[1-(1-benzofuran-2-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 51321017
1-(benzenesulfonyl)-N-[1-(1-benzofuran-2-yl)ethyl]piperidine-4-carboxamide
CID 55389739
N-[1-(1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427777
(3R)-3-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 97103014
N-[1-(1-benzofuran-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55730052
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
(3S)-N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 97023553
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122011259) is 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is C[C@H](NC(=O)N1CCC(C(=O)O)C1)c1cc2ccccc2o1.
What is the InChIKey of 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IRVJXURQPNDPMI-NUHJPDEHSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10(14-8-11-4-2-3-5-13(11)22-14)17-16(21)18-7-6-12(9-18)15(19)20/h2-5,8,10,12H,6-7,9H2,1H3,(H,17,21)(H,19,20)/t10-,12?/m0/s1.
What are the key properties of 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).