(1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol

C16H25NO3 — CID 71693876

IUPAC(1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol
SMILESCc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCC(C)(C)O)cc1
InChIInChI=1S/C16H25NO3/c1-10-4-6-11(7-5-10)12-8-13(18)15(19)14(12)17-9-16(2,3)20/h4-7,12-15,17-20H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyTWXKEUFMADXMJH-KBUPBQIOSA-N
MW279.38 g/mol
LogP0.93
Rot. Bonds4

About (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol

(1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol (PubChem CID 71693876) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol
PubChem CID71693876
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol
SMILESCc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCC(C)(C)O)cc1
InChIInChI=1S/C16H25NO3/c1-10-4-6-11(7-5-10)12-8-13(18)15(19)14(12)17-9-16(2,3)20/h4-7,12-15,17-20H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyTWXKEUFMADXMJH-KBUPBQIOSA-N
XLogP0.93
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol (CID 71693876) is (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol is Cc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCC(C)(C)O)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol?
The InChIKey is TWXKEUFMADXMJH-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10-4-6-11(7-5-10)12-8-13(18)15(19)14(12)17-9-16(2,3)20/h4-7,12-15,17-20H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol?
(1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol has a molecular weight of 279.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(2-hydroxy-2-methylpropyl)amino]-4-(4-methylphenyl)cyclopentane-1,2-diol is sourced from PubChem (CID 71693876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).