(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid

C16H21FN2O2 — CID 68978855

IUPAC(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CC[C@]1(N)CCN(C(=O)O)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C16H21FN2O2/c1-3-6-16(18)7-8-19(15(20)21)14(10-16)13-5-4-12(17)9-11(13)2/h3-5,9,14H,1,6-8,10,18H2,2H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyKMVTVLSCOBPWPN-ZBFHGGJFSA-N
MW292.35 g/mol
LogP3.22
Rot. Bonds3

About (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid

(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid (PubChem CID 68978855) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid
PubChem CID68978855
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CC[C@]1(N)CCN(C(=O)O)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C16H21FN2O2/c1-3-6-16(18)7-8-19(15(20)21)14(10-16)13-5-4-12(17)9-11(13)2/h3-5,9,14H,1,6-8,10,18H2,2H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyKMVTVLSCOBPWPN-ZBFHGGJFSA-N
XLogP3.22
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
CID 88991814
[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid
CID 87644628
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
(2R,4S)-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878588
(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878667
benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate
CID 89130316
2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
CID 87973795
2-carbamoyl-3-(4-fluoro-2-methylphenyl)-2-methylpiperidine-1-carboxylic acid
CID 143163490
benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate
CID 76692597
methyl N-[(2S,4R)-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]-N-phenylcarbamate
CID 67031026
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 58169912

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid (CID 68978855) is (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid is C=CC[C@]1(N)CCN(C(=O)O)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
The InChIKey is KMVTVLSCOBPWPN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-3-6-16(18)7-8-19(15(20)21)14(10-16)13-5-4-12(17)9-11(13)2/h3-5,9,14H,1,6-8,10,18H2,2H3,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid has a molecular weight of 292.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68978855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).