benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate

C20H21N3O4 — CID 58076912

IUPACbenzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate
SMILESO=C(NC1CCCN(C(=O)OCc2ccccc2)CC1=O)c1ccccn1
InChIInChI=1S/C20H21N3O4/c24-18-13-23(20(26)27-14-15-7-2-1-3-8-15)12-6-10-16(18)22-19(25)17-9-4-5-11-21-17/h1-5,7-9,11,16H,6,10,12-14H2,(H,22,25)
InChIKeyCOWCVVHIDMCXEO-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.18
Rot. Bonds4

About benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate

benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate (PubChem CID 58076912) has the molecular formula C20H21N3O4 and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate
PubChem CID58076912
Molecular FormulaC20H21N3O4
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Namebenzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate
SMILESO=C(NC1CCCN(C(=O)OCc2ccccc2)CC1=O)c1ccccn1
InChIInChI=1S/C20H21N3O4/c24-18-13-23(20(26)27-14-15-7-2-1-3-8-15)12-6-10-16(18)22-19(25)17-9-4-5-11-21-17/h1-5,7-9,11,16H,6,10,12-14H2,(H,22,25)
InChIKeyCOWCVVHIDMCXEO-UHFFFAOYSA-N
XLogP2.18
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S)-4-oxo-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 58076922
benzyl 3-hydroxy-4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706127
benzyl 4-hydroxy-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706152
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
[4,4-dimethyl-1-oxo-1-[(3-oxo-1-phenylmethoxycarbonylazepan-4-yl)amino]pentan-2-yl] morpholine-4-carboxylate
CID 10228960
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
CID 57463511
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl piperidine-1-carboxylate
CID 158057698
prop-2-enyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 108562791

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate?
The IUPAC name of benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate (CID 58076912) is benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate.
What is the SMILES notation for benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate?
The canonical SMILES for benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate is O=C(NC1CCCN(C(=O)OCc2ccccc2)CC1=O)c1ccccn1.
What is the InChIKey of benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate?
The InChIKey is COWCVVHIDMCXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-18-13-23(20(26)27-14-15-7-2-1-3-8-15)12-6-10-16(18)22-19(25)17-9-4-5-11-21-17/h1-5,7-9,11,16H,6,10,12-14H2,(H,22,25).
What are the key properties of benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate?
benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 58076912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).