methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate

C17H20ClN3O5 — CID 118471906

IUPACmethyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate
SMILESCOC(=O)C[C@H](N)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H20ClN3O5/c1-25-14(22)8-12(19)15(23)21-6-2-5-17(9-21)11-7-10(18)3-4-13(11)20-16(24)26-17/h3-4,7,12H,2,5-6,8-9,19H2,1H3,(H,20,24)/t12-,17-/m0/s1
InChIKeyQPUBYMZLSXCWRV-SJCJKPOMSA-N
MW381.82 g/mol
LogP1.61
Rot. Bonds3

About methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate

methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate (PubChem CID 118471906) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate
PubChem CID118471906
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Namemethyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate
SMILESCOC(=O)C[C@H](N)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H20ClN3O5/c1-25-14(22)8-12(19)15(23)21-6-2-5-17(9-21)11-7-10(18)3-4-13(11)20-16(24)26-17/h3-4,7,12H,2,5-6,8-9,19H2,1H3,(H,20,24)/t12-,17-/m0/s1
InChIKeyQPUBYMZLSXCWRV-SJCJKPOMSA-N
XLogP1.61
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate?
The IUPAC name of methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate (CID 118471906) is methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate is COC(=O)C[C@H](N)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate?
The InChIKey is QPUBYMZLSXCWRV-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H20ClN3O5/c1-25-14(22)8-12(19)15(23)21-6-2-5-17(9-21)11-7-10(18)3-4-13(11)20-16(24)26-17/h3-4,7,12H,2,5-6,8-9,19H2,1H3,(H,20,24)/t12-,17-/m0/s1.
What are the key properties of methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate?
methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate has a molecular weight of 381.82 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-oxobutanoate is sourced from PubChem (CID 118471906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).