(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride

C16H21ClF2N2O2 — CID 134347612

IUPAC(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride
SMILESCOc1cc(F)c([C@@H]2CC(=O)N(CC3CC3)C[C@H]2N)c(F)c1.Cl
InChIInChI=1S/C16H20F2N2O2.ClH/c1-22-10-4-12(17)16(13(18)5-10)11-6-15(21)20(8-14(11)19)7-9-2-3-9;/h4-5,9,11,14H,2-3,6-8,19H2,1H3;1H/t11-,14-;/m1./s1
InChIKeyJECHFQGXSDHOCY-GBWFEORMSA-N
MW346.81 g/mol
LogP2.45
Rot. Bonds4

About (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride

(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride (PubChem CID 134347612) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride
PubChem CID134347612
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Name(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride
SMILESCOc1cc(F)c([C@@H]2CC(=O)N(CC3CC3)C[C@H]2N)c(F)c1.Cl
InChIInChI=1S/C16H20F2N2O2.ClH/c1-22-10-4-12(17)16(13(18)5-10)11-6-15(21)20(8-14(11)19)7-9-2-3-9;/h4-5,9,11,14H,2-3,6-8,19H2,1H3;1H/t11-,14-;/m1./s1
InChIKeyJECHFQGXSDHOCY-GBWFEORMSA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride?
The IUPAC name of (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride (CID 134347612) is (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride.
What is the SMILES notation for (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride?
The canonical SMILES for (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride is COc1cc(F)c([C@@H]2CC(=O)N(CC3CC3)C[C@H]2N)c(F)c1.Cl.
What is the InChIKey of (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride?
The InChIKey is JECHFQGXSDHOCY-GBWFEORMSA-N. The full InChI is InChI=1S/C16H20F2N2O2.ClH/c1-22-10-4-12(17)16(13(18)5-10)11-6-15(21)20(8-14(11)19)7-9-2-3-9;/h4-5,9,11,14H,2-3,6-8,19H2,1H3;1H/t11-,14-;/m1./s1.
What are the key properties of (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride?
(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride is sourced from PubChem (CID 134347612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).