(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid

C18H25FN2O4 — CID 166745867

IUPAC(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(F)c(C)c(NC(C)[C@H]2CCN(C(=O)O)C[C@H]2C)c1
InChIInChI=1S/C18H25FN2O4/c1-10-9-21(18(23)24)6-5-14(10)12(3)20-16-8-13(17(22)25-4)7-15(19)11(16)2/h7-8,10,12,14,20H,5-6,9H2,1-4H3,(H,23,24)/t10-,12?,14+/m1/s1
InChIKeyQDQADRILKGDCTG-HDDSUISISA-N
MW352.41 g/mol
LogP3.36
Rot. Bonds4

About (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid

(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 166745867) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid
PubChem CID166745867
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(F)c(C)c(NC(C)[C@H]2CCN(C(=O)O)C[C@H]2C)c1
InChIInChI=1S/C18H25FN2O4/c1-10-9-21(18(23)24)6-5-14(10)12(3)20-16-8-13(17(22)25-4)7-15(19)11(16)2/h7-8,10,12,14,20H,5-6,9H2,1-4H3,(H,23,24)/t10-,12?,14+/m1/s1
InChIKeyQDQADRILKGDCTG-HDDSUISISA-N
XLogP3.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761233
tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
CID 156761240
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745812
4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745885
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate
CID 86878973
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid
CID 166745707
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid (CID 166745867) is (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid is COC(=O)c1cc(F)c(C)c(NC(C)[C@H]2CCN(C(=O)O)C[C@H]2C)c1.
What is the InChIKey of (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is QDQADRILKGDCTG-HDDSUISISA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-10-9-21(18(23)24)6-5-14(10)12(3)20-16-8-13(17(22)25-4)7-15(19)11(16)2/h7-8,10,12,14,20H,5-6,9H2,1-4H3,(H,23,24)/t10-,12?,14+/m1/s1.
What are the key properties of (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid?
(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 166745867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).