4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid

C21H25ClN2O4 — CID 142811315

IUPAC4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid
SMILESCc1cc(CN2CCO[C@@H](CNC(=O)CC3=CC(C(=O)O)=CC3)C2)ccc1Cl
InChIInChI=1S/C21H25ClN2O4/c1-14-8-16(3-5-19(14)22)12-24-6-7-28-18(13-24)11-23-20(25)10-15-2-4-17(9-15)21(26)27/h3-5,8-9,18H,2,6-7,10-13H2,1H3,(H,23,25)(H,26,27)/t18-/m0/s1
InChIKeyCKZQSPWEPYFRTK-SFHVURJKSA-N
MW404.89 g/mol
LogP2.70
Rot. Bonds7

About 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid

4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 142811315) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid
PubChem CID142811315
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid
SMILESCc1cc(CN2CCO[C@@H](CNC(=O)CC3=CC(C(=O)O)=CC3)C2)ccc1Cl
InChIInChI=1S/C21H25ClN2O4/c1-14-8-16(3-5-19(14)22)12-24-6-7-28-18(13-24)11-23-20(25)10-15-2-4-17(9-15)21(26)27/h3-5,8-9,18H,2,6-7,10-13H2,1H3,(H,23,25)(H,26,27)/t18-/m0/s1
InChIKeyCKZQSPWEPYFRTK-SFHVURJKSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid with MolForge

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Related Compounds

5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
CID 10392176
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 142811336
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(5-hydroxy-4-oxopyran-2-yl)acetamide
CID 142811416
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 85330039
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 39472023
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
CID 68964587
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 57450139
tert-butyl N-[[(2S)-4-[(3-chloro-4-methylphenyl)methyl]morpholin-2-yl]methyl]carbamate;ethane
CID 143612680
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67168644
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid (CID 142811315) is 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid is Cc1cc(CN2CCO[C@@H](CNC(=O)CC3=CC(C(=O)O)=CC3)C2)ccc1Cl.
What is the InChIKey of 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is CKZQSPWEPYFRTK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-14-8-16(3-5-19(14)22)12-24-6-7-28-18(13-24)11-23-20(25)10-15-2-4-17(9-15)21(26)27/h3-5,8-9,18H,2,6-7,10-13H2,1H3,(H,23,25)(H,26,27)/t18-/m0/s1.
What are the key properties of 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid?
4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 404.89 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4-[(4-chloro-3-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 142811315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).