5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid

C14H14N2O4 — CID 167716374

IUPAC5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C14H14N2O4/c1-9-7-11(13(17)18)12(15-9)16-14(19)20-8-10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyHCIGEQQDEHDLFS-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.77
Rot. Bonds4

About 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid

5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid (PubChem CID 167716374) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
PubChem CID167716374
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C14H14N2O4/c1-9-7-11(13(17)18)12(15-9)16-14(19)20-8-10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyHCIGEQQDEHDLFS-UHFFFAOYSA-N
XLogP2.77
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-(6-methyl-2-oxo-5-phenyl-1H-pyridin-3-yl)carbamate
CID 22405456
5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
CID 20636250
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid (CID 167716374) is 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid?
The InChIKey is HCIGEQQDEHDLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-7-11(13(17)18)12(15-9)16-14(19)20-8-10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid?
5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 167716374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).