benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate

C19H23N3O6 — CID 59142710

IUPACbenzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESO=C(N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H23N3O6/c23-16-8-9-17(24)22(16)28-18(25)20-15-7-4-11-21(12-10-15)19(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,25)/t15-/m0/s1
InChIKeyVRWKCMRYRJCITQ-HNNXBMFYSA-N
MW389.41 g/mol
LogP1.97
Rot. Bonds4

About benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate

benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate (PubChem CID 59142710) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
PubChem CID59142710
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namebenzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESO=C(N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H23N3O6/c23-16-8-9-17(24)22(16)28-18(25)20-15-7-4-11-21(12-10-15)19(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,25)/t15-/m0/s1
InChIKeyVRWKCMRYRJCITQ-HNNXBMFYSA-N
XLogP1.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
CID 59142715
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate
CID 72527776
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
CID 59142696
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
CID 57463511
benzyl 4-fluoro-5-oxoazocane-1-carboxylate
CID 122547365
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate?
The IUPAC name of benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate (CID 59142710) is benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate?
The canonical SMILES for benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate is O=C(N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1)ON1C(=O)CCC1=O.
What is the InChIKey of benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate?
The InChIKey is VRWKCMRYRJCITQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O6/c23-16-8-9-17(24)22(16)28-18(25)20-15-7-4-11-21(12-10-15)19(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,25)/t15-/m0/s1.
What are the key properties of benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate?
benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate is sourced from PubChem (CID 59142710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).