[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

C24H25ClN4O7 — CID 155044997

About [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155044997) has the molecular formula C24H25ClN4O7 and a molecular weight of 516.94 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
• PubChem CID: 155044997
• Molecular Formula: C24H25ClN4O7
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.14
• IUPAC Name: [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(C(=O)N[C@@H](CO)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C24H25ClN4O7/c1-28(23(34)35)16-6-3-14(4-7-16)20(31)26-19(12-30)21(32)29-10-2-9-24(13-29)17-11-15(25)5-8-18(17)27-22(33)36-24/h3-8,11,19,30H,2,9-10,12-13H2,1H3,(H,26,31)(H,27,33)(H,34,35)/t19-,24-/m0/s1
• InChIKey: ISASMEFABOBLNN-CYFREDJKSA-N
• XLogP: 2.62
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155044997) is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](CO)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The InChIKey is ISASMEFABOBLNN-CYFREDJKSA-N. The full InChI is InChI=1S/C24H25ClN4O7/c1-28(23(34)35)16-6-3-14(4-7-16)20(31)26-19(12-30)21(32)29-10-2-9-24(13-29)17-11-15(25)5-8-18(17)27-22(33)36-24/h3-8,11,19,30H,2,9-10,12-13H2,1H3,(H,26,31)(H,27,33)(H,34,35)/t19-,24-/m0/s1.

What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 516.94 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155044997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).