(1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol

C18H27NO2 — CID 71693831

IUPAC(1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol
SMILESCc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCC1CCCC1
InChIInChI=1S/C18H27NO2/c1-12-6-2-5-9-14(12)15-10-16(20)18(21)17(15)19-11-13-7-3-4-8-13/h2,5-6,9,13,15-21H,3-4,7-8,10-11H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyRNAMHJBGXDMOFY-BRSBDYLESA-N
MW289.42 g/mol
LogP2.35
Rot. Bonds4

About (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol

(1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol (PubChem CID 71693831) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol
PubChem CID71693831
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol
SMILESCc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCC1CCCC1
InChIInChI=1S/C18H27NO2/c1-12-6-2-5-9-14(12)15-10-16(20)18(21)17(15)19-11-13-7-3-4-8-13/h2,5-6,9,13,15-21H,3-4,7-8,10-11H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyRNAMHJBGXDMOFY-BRSBDYLESA-N
XLogP2.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol (CID 71693831) is (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol is Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCC1CCCC1.
What is the InChIKey of (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol?
The InChIKey is RNAMHJBGXDMOFY-BRSBDYLESA-N. The full InChI is InChI=1S/C18H27NO2/c1-12-6-2-5-9-14(12)15-10-16(20)18(21)17(15)19-11-13-7-3-4-8-13/h2,5-6,9,13,15-21H,3-4,7-8,10-11H2,1H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol?
(1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol has a molecular weight of 289.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(cyclopentylmethylamino)-4-(2-methylphenyl)cyclopentane-1,2-diol is sourced from PubChem (CID 71693831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).