(1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol

C13H25NO2 — CID 67852061

IUPAC(1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol
SMILESN[C@H]1CCCCC1CC[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H25NO2/c14-11-4-2-1-3-9(11)7-8-12(15)13(16)10-5-6-10/h9-13,15-16H,1-8,14H2/t9?,11-,12+,13-/m0/s1
InChIKeyYQXLLRXYNQONQH-CTEVKTCYSA-N
MW227.35 g/mol
LogP1.42
Rot. Bonds5

About (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol

(1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol (PubChem CID 67852061) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol
PubChem CID67852061
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol
SMILESN[C@H]1CCCCC1CC[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C13H25NO2/c14-11-4-2-1-3-9(11)7-8-12(15)13(16)10-5-6-10/h9-13,15-16H,1-8,14H2/t9?,11-,12+,13-/m0/s1
InChIKeyYQXLLRXYNQONQH-CTEVKTCYSA-N
XLogP1.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,4-bis(4-cyclohexyl-3,4-dihydroxybutyl)cyclopentyl]acetic acid
CID 70611379
3-[(1R,2S)-2-aminocyclohexyl]-1-[(2S,4S)-4-methyloxolan-2-yl]propan-1-ol
CID 70049633
2-(4-methylpentyl)cyclopentan-1-amine
CID 83158809
1-cyclobutylpentane-1,2-diol
CID 103454869
2-pentylcyclohexan-1-amine
CID 23132313
2-(2-cyclopropylethyl)cyclopentan-1-amine
CID 138461758
1-cyclopropyl-5-ethylsulfonylpentane-1,2-diol
CID 103456805
5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
1-cyclohexyldodecane-1,2-diol
CID 103459050
2-heptylcyclohexan-1-amine
CID 23132318
2-dodecylcyclohexan-1-amine
CID 63400047
trans-(1R,2R)-2-(aminomethyl)cyclohexan-1-amine;dihydrochloride
CID 163198683

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol?
The IUPAC name of (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol (CID 67852061) is (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol.
What is the SMILES notation for (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol?
The canonical SMILES for (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol is N[C@H]1CCCCC1CC[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol?
The InChIKey is YQXLLRXYNQONQH-CTEVKTCYSA-N. The full InChI is InChI=1S/C13H25NO2/c14-11-4-2-1-3-9(11)7-8-12(15)13(16)10-5-6-10/h9-13,15-16H,1-8,14H2/t9?,11-,12+,13-/m0/s1.
What are the key properties of (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol?
(1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol has a molecular weight of 227.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-[(2S)-2-aminocyclohexyl]-1-cyclopropylbutane-1,2-diol is sourced from PubChem (CID 67852061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).