(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol

C18H29ClN2O — CID 150828552

IUPAC(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
SMILESCC(C)[C@@H](N)CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C18H29ClN2O/c1-13(2)16(20)11-21-10-9-18(22,17(3,4)12-21)14-5-7-15(19)8-6-14/h5-8,13,16,22H,9-12,20H2,1-4H3/t16-,18-/m0/s1
InChIKeyKLLLKQTXFUDKMK-WMZOPIPTSA-N
MW324.90 g/mol
LogP3.24
Rot. Bonds4

About (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol

(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol (PubChem CID 150828552) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
PubChem CID150828552
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
SMILESCC(C)[C@@H](N)CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C18H29ClN2O/c1-13(2)16(20)11-21-10-9-18(22,17(3,4)12-21)14-5-7-15(19)8-6-14/h5-8,13,16,22H,9-12,20H2,1-4H3/t16-,18-/m0/s1
InChIKeyKLLLKQTXFUDKMK-WMZOPIPTSA-N
XLogP3.24
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol (CID 150828552) is (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol is CC(C)[C@@H](N)CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol?
The InChIKey is KLLLKQTXFUDKMK-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H29ClN2O/c1-13(2)16(20)11-21-10-9-18(22,17(3,4)12-21)14-5-7-15(19)8-6-14/h5-8,13,16,22H,9-12,20H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol?
(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol has a molecular weight of 324.90 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 150828552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).