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

C21H30N2O3 — CID 163136790

IUPAC2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@@H]1CN(C(=O)C2CCC2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C21H30N2O3/c1-22(19-8-3-2-4-9-19)12-10-18-15-23(21(26)16-6-5-7-16)13-11-17(18)14-20(24)25/h2-4,8-9,16-18H,5-7,10-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyIFZLQPKMPNKXSV-ZWKOTPCHSA-N
MW358.48 g/mol
LogP3.25
Rot. Bonds7

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

2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 163136790) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID163136790
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@@H]1CN(C(=O)C2CCC2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C21H30N2O3/c1-22(19-8-3-2-4-9-19)12-10-18-15-23(21(26)16-6-5-7-16)13-11-17(18)14-20(24)25/h2-4,8-9,16-18H,5-7,10-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyIFZLQPKMPNKXSV-ZWKOTPCHSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[1-(cyclobutanecarbonyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418927
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 74419124
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
CID 163163254

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (CID 163136790) is 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is CN(CC[C@@H]1CN(C(=O)C2CCC2)CC[C@H]1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is IFZLQPKMPNKXSV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-22(19-8-3-2-4-9-19)12-10-18-15-23(21(26)16-6-5-7-16)13-11-17(18)14-20(24)25/h2-4,8-9,16-18H,5-7,10-15H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 358.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163136790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).