[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate

C7H12N2O3 — CID 90189894

IUPAC[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate
SMILESC[C@@](C#N)(CCCO)OC(N)=O
InChIInChI=1S/C7H12N2O3/c1-7(5-8,3-2-4-10)12-6(9)11/h10H,2-4H2,1H3,(H2,9,11)/t7-/m0/s1
InChIKeyUCGQECGZIKAIAF-ZETCQYMHSA-N
MW172.18 g/mol
LogP0.14
Rot. Bonds4

About [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate

[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate (PubChem CID 90189894) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate
PubChem CID90189894
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate
SMILESC[C@@](C#N)(CCCO)OC(N)=O
InChIInChI=1S/C7H12N2O3/c1-7(5-8,3-2-4-10)12-6(9)11/h10H,2-4H2,1H3,(H2,9,11)/t7-/m0/s1
InChIKeyUCGQECGZIKAIAF-ZETCQYMHSA-N
XLogP0.14
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate?
The IUPAC name of [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate (CID 90189894) is [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate?
The canonical SMILES for [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate is C[C@@](C#N)(CCCO)OC(N)=O.
What is the InChIKey of [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate?
The InChIKey is UCGQECGZIKAIAF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-7(5-8,3-2-4-10)12-6(9)11/h10H,2-4H2,1H3,(H2,9,11)/t7-/m0/s1.
What are the key properties of [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate?
[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate has a molecular weight of 172.18 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate is sourced from PubChem (CID 90189894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).