1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol

C25H33ClN2O2 — CID 11202867

IUPAC1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
SMILESN[C@H]1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C25H33ClN2O2/c26-23-15-20(9-10-24(23)30-18-19-7-3-1-4-8-19)22(17-28-14-11-21(27)16-28)25(29)12-5-2-6-13-25/h1,3-4,7-10,15,21-22,29H,2,5-6,11-14,16-18,27H2/t21-,22?/m0/s1
InChIKeyXHVULMOUPAEUNC-HMTLIYDFSA-N
MW429.00 g/mol
LogP4.73
Rot. Bonds7

About 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol

1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol (PubChem CID 11202867) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
PubChem CID11202867
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
SMILESN[C@H]1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C25H33ClN2O2/c26-23-15-20(9-10-24(23)30-18-19-7-3-1-4-8-19)22(17-28-14-11-21(27)16-28)25(29)12-5-2-6-13-25/h1,3-4,7-10,15,21-22,29H,2,5-6,11-14,16-18,27H2/t21-,22?/m0/s1
InChIKeyXHVULMOUPAEUNC-HMTLIYDFSA-N
XLogP4.73
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol (CID 11202867) is 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol is N[C@H]1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1.
What is the InChIKey of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The InChIKey is XHVULMOUPAEUNC-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c26-23-15-20(9-10-24(23)30-18-19-7-3-1-4-8-19)22(17-28-14-11-21(27)16-28)25(29)12-5-2-6-13-25/h1,3-4,7-10,15,21-22,29H,2,5-6,11-14,16-18,27H2/t21-,22?/m0/s1.
What are the key properties of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol has a molecular weight of 429.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 11202867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).