(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol

C13H27NO4 — CID 162476727

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol
SMILESCC(C)(C)OCCCN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H27NO4/c1-13(2,3)18-6-4-5-14-10-7-9(8-15)11(16)12(10)17/h9-12,14-17H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1
InChIKeyFGNZSHITLGUCGX-KKOKHZNYSA-N
MW261.36 g/mol
LogP-0.12
Rot. Bonds6

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol (PubChem CID 162476727) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol
PubChem CID162476727
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol
SMILESCC(C)(C)OCCCN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H27NO4/c1-13(2,3)18-6-4-5-14-10-7-9(8-15)11(16)12(10)17/h9-12,14-17H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1
InChIKeyFGNZSHITLGUCGX-KKOKHZNYSA-N
XLogP-0.12
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,5R)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 134282383
trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 142298846
4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
CID 59945574
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
N-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]acetamide
CID 92534288
N-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]cyclopropanamine
CID 112587431
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
3-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethylamino)cyclopentane-1,2-diol
CID 162881127
(1R,2S,3R,5R)-3-(cyclobutylamino)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 75529441
N-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]cyclohexanamine
CID 112590092

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol (CID 162476727) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol is CC(C)(C)OCCCN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol?
The InChIKey is FGNZSHITLGUCGX-KKOKHZNYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-13(2,3)18-6-4-5-14-10-7-9(8-15)11(16)12(10)17/h9-12,14-17H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol has a molecular weight of 261.36 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 162476727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).