phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate

C17H17N3O3 — CID 167078003

IUPACphenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate
SMILESCO[C@@H](C)c1c(NC(=O)Oc2ccccc2)cnc(C)c1C#N
InChIInChI=1S/C17H17N3O3/c1-11-14(9-18)16(12(2)22-3)15(10-19-11)20-17(21)23-13-7-5-4-6-8-13/h4-8,10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyNRMKZHXEMFEWLO-LBPRGKRZSA-N
MW311.34 g/mol
LogP3.58
Rot. Bonds4

About phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate

phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate (PubChem CID 167078003) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate
PubChem CID167078003
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namephenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate
SMILESCO[C@@H](C)c1c(NC(=O)Oc2ccccc2)cnc(C)c1C#N
InChIInChI=1S/C17H17N3O3/c1-11-14(9-18)16(12(2)22-3)15(10-19-11)20-17(21)23-13-7-5-4-6-8-13/h4-8,10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyNRMKZHXEMFEWLO-LBPRGKRZSA-N
XLogP3.58
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate (CID 167078003) is phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate is CO[C@@H](C)c1c(NC(=O)Oc2ccccc2)cnc(C)c1C#N.
What is the InChIKey of phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate?
The InChIKey is NRMKZHXEMFEWLO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-14(9-18)16(12(2)22-3)15(10-19-11)20-17(21)23-13-7-5-4-6-8-13/h4-8,10,12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate?
phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 167078003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).