1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C18H25NO4 — CID 40896538

IUPAC1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C18H25NO4/c1-12-6-7-15(23-3)14(10-12)13(2)19-16(20)11-18(17(21)22)8-4-5-9-18/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyLXXMBCMCXCDCND-ZDUSSCGKSA-N
MW319.40 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 40896538) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID40896538
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C18H25NO4/c1-12-6-7-15(23-3)14(10-12)13(2)19-16(20)11-18(17(21)22)8-4-5-9-18/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyLXXMBCMCXCDCND-ZDUSSCGKSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxycyclohexyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 111331644
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842890
1-[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60934441
1-amino-N-[1-(2-methoxy-5-methylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119273001
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854887
2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 47116871
1-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81379420
6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 51212376
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 51212300
2-(azetidin-3-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 64615985
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262533

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 40896538) is 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is COc1ccc(C)cc1[C@H](C)NC(=O)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is LXXMBCMCXCDCND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-6-7-15(23-3)14(10-12)13(2)19-16(20)11-18(17(21)22)8-4-5-9-18/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 40896538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).