benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate

C19H23N3O4 — CID 69417302

IUPACbenzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CCO1)c1cc[nH]c1
InChIInChI=1S/C19H23N3O4/c23-18(16-6-8-20-12-16)21-13-17-7-9-22(10-11-25-17)19(24)26-14-15-4-2-1-3-5-15/h1-6,8,12,17,20H,7,9-11,13-14H2,(H,21,23)
InChIKeySGBRKIIHCXZDPH-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.17
Rot. Bonds5

About benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate

benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 69417302) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate
PubChem CID69417302
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namebenzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CCO1)c1cc[nH]c1
InChIInChI=1S/C19H23N3O4/c23-18(16-6-8-20-12-16)21-13-17-7-9-22(10-11-25-17)19(24)26-14-15-4-2-1-3-5-15/h1-6,8,12,17,20H,7,9-11,13-14H2,(H,21,23)
InChIKeySGBRKIIHCXZDPH-UHFFFAOYSA-N
XLogP2.17
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 58933863
(4-phenylphenyl)methyl (2R)-2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933856
benzyl 4-[(1H-indole-5-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933443
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl 4-[(pyridazine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933452
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 2-[[(3-methylcyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107254987
(3-fluorophenyl)methyl 2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933722
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate (CID 69417302) is benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate is O=C(NCC1CCN(C(=O)OCc2ccccc2)CCO1)c1cc[nH]c1.
What is the InChIKey of benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is SGBRKIIHCXZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18(16-6-8-20-12-16)21-13-17-7-9-22(10-11-25-17)19(24)26-14-15-4-2-1-3-5-15/h1-6,8,12,17,20H,7,9-11,13-14H2,(H,21,23).
What are the key properties of benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate?
benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 69417302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).