2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid

C21H31N3O4 — CID 28960120

IUPAC2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)N2CCOCC2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C21H31N3O4/c1-22(19-5-3-2-4-6-19)9-7-18-16-24(10-8-17(18)15-20(25)26)21(27)23-11-13-28-14-12-23/h2-6,17-18H,7-16H2,1H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyFENVBFLSGCDOQB-ROUUACIJSA-N
MW389.50 g/mol
LogP2.38
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 28960120) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid
PubChem CID28960120
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)N2CCOCC2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C21H31N3O4/c1-22(19-5-3-2-4-6-19)9-7-18-16-24(10-8-17(18)15-20(25)26)21(27)23-11-13-28-14-12-23/h2-6,17-18H,7-16H2,1H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyFENVBFLSGCDOQB-ROUUACIJSA-N
XLogP2.38
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959762
(2S,4S)-4-Dipentylcarbamoyl-1-diphenylcarbamoyl-piperidine-2-carboxylic acid
CID 44370769
Ethyl 1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 24981764
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313291
2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313316
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
CID 25313363
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959910
4-(Dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperidine-2-carboxylic acid
CID 19968472
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313064
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313068
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313104

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid (CID 28960120) is 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid is CN(CC[C@H]1CN(C(=O)N2CCOCC2)CC[C@H]1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is FENVBFLSGCDOQB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-22(19-5-3-2-4-6-19)9-7-18-16-24(10-8-17(18)15-20(25)26)21(27)23-11-13-28-14-12-23/h2-6,17-18H,7-16H2,1H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 389.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).