benzyl N-(1-cyano-1-hydroxyhexyl)carbamate

C15H20N2O3 — CID 142640819

IUPACbenzyl N-(1-cyano-1-hydroxyhexyl)carbamate
SMILESCCCCCC(O)(C#N)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O3/c1-2-3-7-10-15(19,12-16)17-14(18)20-11-13-8-5-4-6-9-13/h4-6,8-9,19H,2-3,7,10-11H2,1H3,(H,17,18)
InChIKeyILJBMLLHGNHOKS-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.71
Rot. Bonds7

About benzyl N-(1-cyano-1-hydroxyhexyl)carbamate

benzyl N-(1-cyano-1-hydroxyhexyl)carbamate (PubChem CID 142640819) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is benzyl N-(1-cyano-1-hydroxyhexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-cyano-1-hydroxyhexyl)carbamate
PubChem CID142640819
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namebenzyl N-(1-cyano-1-hydroxyhexyl)carbamate
SMILESCCCCCC(O)(C#N)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O3/c1-2-3-7-10-15(19,12-16)17-14(18)20-11-13-8-5-4-6-9-13/h4-6,8-9,19H,2-3,7,10-11H2,1H3,(H,17,18)
InChIKeyILJBMLLHGNHOKS-UHFFFAOYSA-N
XLogP2.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457
benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
CID 129412139
[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
CID 102156455
benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
CID 118488455
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
6-(butylamino)-2-[3-(methoxymethoxy)propyl]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 10812933
N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide
CID 141033040
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-cyano-1-hydroxyhexyl)carbamate?
The IUPAC name of benzyl N-(1-cyano-1-hydroxyhexyl)carbamate (CID 142640819) is benzyl N-(1-cyano-1-hydroxyhexyl)carbamate.
What is the SMILES notation for benzyl N-(1-cyano-1-hydroxyhexyl)carbamate?
The canonical SMILES for benzyl N-(1-cyano-1-hydroxyhexyl)carbamate is CCCCCC(O)(C#N)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-cyano-1-hydroxyhexyl)carbamate?
The InChIKey is ILJBMLLHGNHOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-7-10-15(19,12-16)17-14(18)20-11-13-8-5-4-6-9-13/h4-6,8-9,19H,2-3,7,10-11H2,1H3,(H,17,18).
What are the key properties of benzyl N-(1-cyano-1-hydroxyhexyl)carbamate?
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate has a molecular weight of 276.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-cyano-1-hydroxyhexyl)carbamate is sourced from PubChem (CID 142640819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).