2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one

C17H25ClN2O3 — CID 67953941

IUPAC2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)[C@@](C)(O)C1
InChIInChI=1S/C17H25ClN2O3/c1-11(2)14(19)15(21)20-9-8-17(23,16(3,22)10-20)12-4-6-13(18)7-5-12/h4-7,11,14,22-23H,8-10,19H2,1-3H3/t14?,16-,17-/m0/s1
InChIKeyFLSHYNSFDFSBSF-HGVHAKBWSA-N
MW340.85 g/mol
LogP1.49
Rot. Bonds3

About 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one

2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 67953941) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one
PubChem CID67953941
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)[C@@](C)(O)C1
InChIInChI=1S/C17H25ClN2O3/c1-11(2)14(19)15(21)20-9-8-17(23,16(3,22)10-20)12-4-6-13(18)7-5-12/h4-7,11,14,22-23H,8-10,19H2,1-3H3/t14?,16-,17-/m0/s1
InChIKeyFLSHYNSFDFSBSF-HGVHAKBWSA-N
XLogP1.49
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one (CID 67953941) is 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)[C@@](C)(O)C1.
What is the InChIKey of 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is FLSHYNSFDFSBSF-HGVHAKBWSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-11(2)14(19)15(21)20-9-8-17(23,16(3,22)10-20)12-4-6-13(18)7-5-12/h4-7,11,14,22-23H,8-10,19H2,1-3H3/t14?,16-,17-/m0/s1.
What are the key properties of 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one?
2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 340.85 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 67953941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).