benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate

C19H18N2O4 — CID 134794145

IUPACbenzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)OCc3ccccc3)C2)O1
InChIInChI=1S/C19H18N2O4/c22-17-20-16-9-5-4-8-15(16)19(25-17)10-11-21(13-19)18(23)24-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)
InChIKeyVQQMSHMVPAOQQH-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.49
Rot. Bonds2

About benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate

benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate (PubChem CID 134794145) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate
PubChem CID134794145
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namebenzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)OCc3ccccc3)C2)O1
InChIInChI=1S/C19H18N2O4/c22-17-20-16-9-5-4-8-15(16)19(25-17)10-11-21(13-19)18(23)24-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)
InChIKeyVQQMSHMVPAOQQH-UHFFFAOYSA-N
XLogP3.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192246
benzyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 162726920
propyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59258498
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylic acid
CID 68577908
benzyl (3R)-1-acetyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192243
molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 160743049
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate (CID 134794145) is benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate is O=C1Nc2ccccc2C2(CCN(C(=O)OCc3ccccc3)C2)O1.
What is the InChIKey of benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is VQQMSHMVPAOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17-20-16-9-5-4-8-15(16)19(25-17)10-11-21(13-19)18(23)24-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22).
What are the key properties of benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate?
benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 134794145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).