benzyl N-[cyano(pyridin-4-yl)methyl]carbamate

C15H13N3O2 — CID 133060919

IUPACbenzyl N-[cyano(pyridin-4-yl)methyl]carbamate
SMILESN#CC(NC(=O)OCc1ccccc1)c1ccncc1
InChIInChI=1S/C15H13N3O2/c16-10-14(13-6-8-17-9-7-13)18-15(19)20-11-12-4-2-1-3-5-12/h1-9,14H,11H2,(H,18,19)
InChIKeyXGUBYMTYERNVNO-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.57
Rot. Bonds4

About benzyl N-[cyano(pyridin-4-yl)methyl]carbamate

benzyl N-[cyano(pyridin-4-yl)methyl]carbamate (PubChem CID 133060919) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is benzyl N-[cyano(pyridin-4-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[cyano(pyridin-4-yl)methyl]carbamate
PubChem CID133060919
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namebenzyl N-[cyano(pyridin-4-yl)methyl]carbamate
SMILESN#CC(NC(=O)OCc1ccccc1)c1ccncc1
InChIInChI=1S/C15H13N3O2/c16-10-14(13-6-8-17-9-7-13)18-15(19)20-11-12-4-2-1-3-5-12/h1-9,14H,11H2,(H,18,19)
InChIKeyXGUBYMTYERNVNO-UHFFFAOYSA-N
XLogP2.57
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 54516732
benzyl N-[(1R)-2-[[(R)-cyano(phenyl)methyl]carbamoyl]cyclohexyl]carbamate
CID 10111041
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729

Frequently Asked Questions

What is the IUPAC name of benzyl N-[cyano(pyridin-4-yl)methyl]carbamate?
The IUPAC name of benzyl N-[cyano(pyridin-4-yl)methyl]carbamate (CID 133060919) is benzyl N-[cyano(pyridin-4-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[cyano(pyridin-4-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[cyano(pyridin-4-yl)methyl]carbamate is N#CC(NC(=O)OCc1ccccc1)c1ccncc1.
What is the InChIKey of benzyl N-[cyano(pyridin-4-yl)methyl]carbamate?
The InChIKey is XGUBYMTYERNVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-10-14(13-6-8-17-9-7-13)18-15(19)20-11-12-4-2-1-3-5-12/h1-9,14H,11H2,(H,18,19).
What are the key properties of benzyl N-[cyano(pyridin-4-yl)methyl]carbamate?
benzyl N-[cyano(pyridin-4-yl)methyl]carbamate has a molecular weight of 267.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[cyano(pyridin-4-yl)methyl]carbamate is sourced from PubChem (CID 133060919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).