(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one

C17H23ClN2O2 — CID 89146017

IUPAC(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one
SMILESC=C1CN(C(=O)[C@H](N)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-11(2)15(19)16(21)20-9-8-17(22,12(3)10-20)13-4-6-14(18)7-5-13/h4-7,11,15,22H,3,8-10,19H2,1-2H3/t15-,17-/m1/s1
InChIKeyUASSGNOVKMEQIM-NVXWUHKLSA-N
MW322.84 g/mol
LogP2.30
Rot. Bonds3

About (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 89146017) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one
PubChem CID89146017
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one
SMILESC=C1CN(C(=O)[C@H](N)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-11(2)15(19)16(21)20-9-8-17(22,12(3)10-20)13-4-6-14(18)7-5-13/h4-7,11,15,22H,3,8-10,19H2,1-2H3/t15-,17-/m1/s1
InChIKeyUASSGNOVKMEQIM-NVXWUHKLSA-N
XLogP2.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one (CID 89146017) is (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one is C=C1CN(C(=O)[C@H](N)C(C)C)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is UASSGNOVKMEQIM-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-11(2)15(19)16(21)20-9-8-17(22,12(3)10-20)13-4-6-14(18)7-5-13/h4-7,11,15,22H,3,8-10,19H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 322.84 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 89146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).