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

C25H27ClN4O7 — CID 118472390

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

methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate (PubChem CID 118472390) has the molecular formula C25H27ClN4O7 and a molecular weight of 530.97 g/mol. Its IUPAC name is methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate
• PubChem CID: 118472390
• Molecular Formula: C25H27ClN4O7
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.16
• IUPAC Name: methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](Nc1ccc(NC(=O)OC)cc1)C(=O)N1C(=O)O[C@]2(CCCNC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H27ClN4O7/c1-35-21(31)13-19(28-16-5-7-17(8-6-16)29-23(33)36-2)22(32)30-20-9-4-15(26)12-18(20)25(37-24(30)34)10-3-11-27-14-25/h4-9,12,19,27-28H,3,10-11,13-14H2,1-2H3,(H,29,33)/t19-,25-/m0/s1
• InChIKey: SVMZHZYTQJQIMT-DFBJGRDBSA-N
• XLogP: 3.62
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate (CID 118472390) is methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate is COC(=O)C[C@H](Nc1ccc(NC(=O)OC)cc1)C(=O)N1C(=O)O[C@]2(CCCNC2)c2cc(Cl)ccc21.

What is the InChIKey of methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate?

The InChIKey is SVMZHZYTQJQIMT-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H27ClN4O7/c1-35-21(31)13-19(28-16-5-7-17(8-6-16)29-23(33)36-2)22(32)30-20-9-4-15(26)12-18(20)25(37-24(30)34)10-3-11-27-14-25/h4-9,12,19,27-28H,3,10-11,13-14H2,1-2H3,(H,29,33)/t19-,25-/m0/s1.

What are the key properties of methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate?

methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate has a molecular weight of 530.97 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate is sourced from PubChem (CID 118472390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).