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

C17H25NO3 — CID 71693863

IUPAC(1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol
SMILESCc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC2CCOCC2)cc1
InChIInChI=1S/C17H25NO3/c1-11-2-4-12(5-3-11)14-10-15(19)17(20)16(14)18-13-6-8-21-9-7-13/h2-5,13-20H,6-10H2,1H3/t14-,15-,16-,17-/m1/s1
InChIKeyGJOBVYNHPNBEEC-QBPKDAKJSA-N
MW291.39 g/mol
LogP1.34
Rot. Bonds3

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

(1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol (PubChem CID 71693863) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol
PubChem CID71693863
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol
SMILESCc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC2CCOCC2)cc1
InChIInChI=1S/C17H25NO3/c1-11-2-4-12(5-3-11)14-10-15(19)17(20)16(14)18-13-6-8-21-9-7-13/h2-5,13-20H,6-10H2,1H3/t14-,15-,16-,17-/m1/s1
InChIKeyGJOBVYNHPNBEEC-QBPKDAKJSA-N
XLogP1.34
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol (CID 71693863) is (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol is Cc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC2CCOCC2)cc1.
What is the InChIKey of (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol?
The InChIKey is GJOBVYNHPNBEEC-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-2-4-12(5-3-11)14-10-15(19)17(20)16(14)18-13-6-8-21-9-7-13/h2-5,13-20H,6-10H2,1H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol?
(1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol has a molecular weight of 291.39 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-(4-methylphenyl)-3-(oxan-4-ylamino)cyclopentane-1,2-diol is sourced from PubChem (CID 71693863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).