[(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid

C8H14N2O3 — CID 87987096

IUPAC[(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid
SMILESCCCC[C@H](NC(=O)O)[C@@H](O)C#N
InChIInChI=1S/C8H14N2O3/c1-2-3-4-6(7(11)5-9)10-8(12)13/h6-7,10-11H,2-4H2,1H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyPXKYOWJXAHKAFP-BQBZGAKWSA-N
MW186.21 g/mol
LogP0.70
Rot. Bonds5

About [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid

[(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid (PubChem CID 87987096) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid
PubChem CID87987096
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name[(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid
SMILESCCCC[C@H](NC(=O)O)[C@@H](O)C#N
InChIInChI=1S/C8H14N2O3/c1-2-3-4-6(7(11)5-9)10-8(12)13/h6-7,10-11H,2-4H2,1H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyPXKYOWJXAHKAFP-BQBZGAKWSA-N
XLogP0.70
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
CID 87508352
2-oxoheptan-3-ylcarbamic acid
CID 87957715
2,2-dimethylheptan-3-ylcarbamic acid
CID 175434707
2-cyano-N-hexan-2-ylbutanamide
CID 62199313
diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
tetracosan-7-ylcarbamic acid
CID 174971308
(3S)-3-(chloroamino)-2-hydroxyheptanoic acid
CID 89261438
(2-hydroxy-2-methylheptan-3-yl)carbamic acid
CID 90115591
2-cyano-N-[(2R)-hexan-2-yl]acetamide
CID 94372249
1-aminohexylcarbamic acid
CID 19696912
1-methylsulfanylheptan-3-ylcarbamic acid
CID 155346909
(2R)-2-hydroxyhexanoic acid
CID 6995511

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid (CID 87987096) is [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid is CCCC[C@H](NC(=O)O)[C@@H](O)C#N.
What is the InChIKey of [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid?
The InChIKey is PXKYOWJXAHKAFP-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-3-4-6(7(11)5-9)10-8(12)13/h6-7,10-11H,2-4H2,1H3,(H,12,13)/t6-,7-/m0/s1.
What are the key properties of [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid?
[(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid has a molecular weight of 186.21 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-cyano-1-hydroxyhexan-2-yl]carbamic acid is sourced from PubChem (CID 87987096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).