4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid

C16H17NO3 — CID 59180161

IUPAC4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(CC2CCc3[nH]c(C(=O)O)cc32)c1
InChIInChI=1S/C16H17NO3/c1-20-12-4-2-3-10(8-12)7-11-5-6-14-13(11)9-15(17-14)16(18)19/h2-4,8-9,11,17H,5-7H2,1H3,(H,18,19)
InChIKeyJNJMVRPVTKFMPK-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.99
Rot. Bonds4

About 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid

4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59180161) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59180161
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
SMILESCOc1cccc(CC2CCc3[nH]c(C(=O)O)cc32)c1
InChIInChI=1S/C16H17NO3/c1-20-12-4-2-3-10(8-12)7-11-5-6-14-13(11)9-15(17-14)16(18)19/h2-4,8-9,11,17H,5-7H2,1H3,(H,18,19)
InChIKeyJNJMVRPVTKFMPK-UHFFFAOYSA-N
XLogP2.99
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 55956927
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061684
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67684924
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-methoxy-3-[(4-methylcyclohexyl)methyl]benzene
CID 70967395
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid (CID 59180161) is 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid is COc1cccc(CC2CCc3[nH]c(C(=O)O)cc32)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is JNJMVRPVTKFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-12-4-2-3-10(8-12)7-11-5-6-14-13(11)9-15(17-14)16(18)19/h2-4,8-9,11,17H,5-7H2,1H3,(H,18,19).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid?
4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59180161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).