tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate

C24H30F2N4O6 — CID 171733531

IUPACtert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C24H30F2N4O6/c1-23(2,3)36-22(34)29(4)15(7-12-5-6-12)20(32)30-11-24(10-16(30)19(27)31)21(33)28-18-14(26)8-13(25)9-17(18)35-24/h8-9,12,15-16H,5-7,10-11H2,1-4H3,(H2,27,31)(H,28,33)/t15-,16-,24+/m0/s1
InChIKeyYPTKLHWTBAEGCV-CCHLGUQTSA-N
MW508.52 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 171733531) has the molecular formula C24H30F2N4O6 and a molecular weight of 508.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID171733531
Molecular FormulaC24H30F2N4O6
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Nametert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C24H30F2N4O6/c1-23(2,3)36-22(34)29(4)15(7-12-5-6-12)20(32)30-11-24(10-16(30)19(27)31)21(33)28-18-14(26)8-13(25)9-17(18)35-24/h8-9,12,15-16H,5-7,10-11H2,1-4H3,(H2,27,31)(H,28,33)/t15-,16-,24+/m0/s1
InChIKeyYPTKLHWTBAEGCV-CCHLGUQTSA-N
XLogP2.16
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate (CID 171733531) is tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cc(F)cc(F)c1NC2=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YPTKLHWTBAEGCV-CCHLGUQTSA-N. The full InChI is InChI=1S/C24H30F2N4O6/c1-23(2,3)36-22(34)29(4)15(7-12-5-6-12)20(32)30-11-24(10-16(30)19(27)31)21(33)28-18-14(26)8-13(25)9-17(18)35-24/h8-9,12,15-16H,5-7,10-11H2,1-4H3,(H2,27,31)(H,28,33)/t15-,16-,24+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 508.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171733531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).