cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol

C24H32ClNO2 — CID 54258143

IUPACcis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol
SMILESCC[C@](O)(c1ccc(-c2ccc(Cl)cc2)cc1)C1C[C@@H](O)[C@@H](NC(C)(C)C)C1
InChIInChI=1S/C24H32ClNO2/c1-5-24(28,19-14-21(22(27)15-19)26-23(2,3)4)18-10-6-16(7-11-18)17-8-12-20(25)13-9-17/h6-13,19,21-22,26-28H,5,14-15H2,1-4H3/t19?,21-,22+,24-/m0/s1
InChIKeyRBNHHULHIDKCRK-ILJWHODDSA-N
MW401.98 g/mol
LogP5.13
Rot. Bonds5

About cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol

cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol (PubChem CID 54258143) has the molecular formula C24H32ClNO2 and a molecular weight of 401.98 g/mol. Its IUPAC name is cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol
PubChem CID54258143
Molecular FormulaC24H32ClNO2
Molecular Weight401.98 g/mol
Exact Mass401.21
IUPAC Namecis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol
SMILESCC[C@](O)(c1ccc(-c2ccc(Cl)cc2)cc1)C1C[C@@H](O)[C@@H](NC(C)(C)C)C1
InChIInChI=1S/C24H32ClNO2/c1-5-24(28,19-14-21(22(27)15-19)26-23(2,3)4)18-10-6-16(7-11-18)17-8-12-20(25)13-9-17/h6-13,19,21-22,26-28H,5,14-15H2,1-4H3/t19?,21-,22+,24-/m0/s1
InChIKeyRBNHHULHIDKCRK-ILJWHODDSA-N
XLogP5.13
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol (CID 54258143) is cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol is CC[C@](O)(c1ccc(-c2ccc(Cl)cc2)cc1)C1C[C@@H](O)[C@@H](NC(C)(C)C)C1.
What is the InChIKey of cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol?
The InChIKey is RBNHHULHIDKCRK-ILJWHODDSA-N. The full InChI is InChI=1S/C24H32ClNO2/c1-5-24(28,19-14-21(22(27)15-19)26-23(2,3)4)18-10-6-16(7-11-18)17-8-12-20(25)13-9-17/h6-13,19,21-22,26-28H,5,14-15H2,1-4H3/t19?,21-,22+,24-/m0/s1.
What are the key properties of cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol?
cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol has a molecular weight of 401.98 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(tert-butylamino)-4-[(1R)-1-[4-(4-chlorophenyl)phenyl]-1-hydroxypropyl]cyclopentan-1-ol is sourced from PubChem (CID 54258143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).