[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid

C5H8N2O3 — CID 87508352

IUPAC[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(O)C#N
InChIInChI=1S/C5H8N2O3/c1-3(4(8)2-6)7-5(9)10/h3-4,7-8H,1H3,(H,9,10)/t3-,4?/m0/s1
InChIKeyYUCPSRPFXHTCQG-WUCPZUCCSA-N
MW144.13 g/mol
LogP-0.47
Rot. Bonds2

About [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid

[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid (PubChem CID 87508352) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
PubChem CID87508352
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(O)C#N
InChIInChI=1S/C5H8N2O3/c1-3(4(8)2-6)7-5(9)10/h3-4,7-8H,1H3,(H,9,10)/t3-,4?/m0/s1
InChIKeyYUCPSRPFXHTCQG-WUCPZUCCSA-N
XLogP-0.47
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.47
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

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(1-amino-1-methoxypropan-2-yl)carbamic acid
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[(2S)-3-aminooxy-4,4-dimethylpentan-2-yl]carbamic acid
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(3-amino-1-cyanopropyl)carbamic acid
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[(1R)-1-hydroxy-1-[(3R)-oxepan-3-yl]propan-2-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid (CID 87508352) is [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(O)C#N.
What is the InChIKey of [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
The InChIKey is YUCPSRPFXHTCQG-WUCPZUCCSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-3(4(8)2-6)7-5(9)10/h3-4,7-8H,1H3,(H,9,10)/t3-,4?/m0/s1.
What are the key properties of [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid has a molecular weight of 144.13 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 87508352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).