benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C27H29FN4O4 — CID 163373224

IUPACbenzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C27H29FN4O4/c1-26(2,28)14-22(31(3)25(35)36-16-18-9-5-4-6-10-18)23(33)32-17-27(13-19(32)15-29)20-11-7-8-12-21(20)30-24(27)34/h4-12,19,22H,13-14,16-17H2,1-3H3,(H,30,34)/t19-,22-,27-/m0/s1
InChIKeyKFDOBBYRYWXHCJ-JNMBUGSCSA-N
MW492.55 g/mol
LogP3.78
Rot. Bonds6

About benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 163373224) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID163373224
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C27H29FN4O4/c1-26(2,28)14-22(31(3)25(35)36-16-18-9-5-4-6-10-18)23(33)32-17-27(13-19(32)15-29)20-11-7-8-12-21(20)30-24(27)34/h4-12,19,22H,13-14,16-17H2,1-3H3,(H,30,34)/t19-,22-,27-/m0/s1
InChIKeyKFDOBBYRYWXHCJ-JNMBUGSCSA-N
XLogP3.78
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 163373224) is benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@@H](CC(C)(C)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is KFDOBBYRYWXHCJ-JNMBUGSCSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-26(2,28)14-22(31(3)25(35)36-16-18-9-5-4-6-10-18)23(33)32-17-27(13-19(32)15-29)20-11-7-8-12-21(20)30-24(27)34/h4-12,19,22H,13-14,16-17H2,1-3H3,(H,30,34)/t19-,22-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 492.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163373224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).