[(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol

C21H23NO — CID 68937868

IUPAC[(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol
SMILESN[C@@]1(CO)CC[C@@H](c2ccc(C#CCc3ccccc3)cc2)C1
InChIInChI=1S/C21H23NO/c22-21(16-23)14-13-20(15-21)19-11-9-18(10-12-19)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,23H,7,13-16,22H2/t20-,21+/m1/s1
InChIKeyLICWFGKGXDHGEM-RTWAWAEBSA-N
MW305.42 g/mol
LogP3.24
Rot. Bonds3

About [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol

[(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol (PubChem CID 68937868) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol
PubChem CID68937868
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name[(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol
SMILESN[C@@]1(CO)CC[C@@H](c2ccc(C#CCc3ccccc3)cc2)C1
InChIInChI=1S/C21H23NO/c22-21(16-23)14-13-20(15-21)19-11-9-18(10-12-19)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,23H,7,13-16,22H2/t20-,21+/m1/s1
InChIKeyLICWFGKGXDHGEM-RTWAWAEBSA-N
XLogP3.24
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol?
The IUPAC name of [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol (CID 68937868) is [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol.
What is the SMILES notation for [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol?
The canonical SMILES for [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol is N[C@@]1(CO)CC[C@@H](c2ccc(C#CCc3ccccc3)cc2)C1.
What is the InChIKey of [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol?
The InChIKey is LICWFGKGXDHGEM-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H23NO/c22-21(16-23)14-13-20(15-21)19-11-9-18(10-12-19)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,23H,7,13-16,22H2/t20-,21+/m1/s1.
What are the key properties of [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol?
[(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol has a molecular weight of 305.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-amino-3-[4-(3-phenylprop-1-ynyl)phenyl]cyclopentyl]methanol is sourced from PubChem (CID 68937868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).