(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C21H26N2O4S — CID 98069681

IUPAC(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)N[C@@H]1CSC[C@@H]1O)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4S/c1-20-7-6-12(8-14(20)19(26)22-15-9-28-10-16(15)24)21(11-20)23-18(25)13-4-2-3-5-17(13)27-21/h2-5,12,14-16,24H,6-11H2,1H3,(H,22,26)(H,23,25)/t12-,14+,15+,16-,20+,21-/m0/s1
InChIKeyRLJIIEBSUWTVQN-BGAWUBSCSA-N
MW402.52 g/mol
LogP1.92
Rot. Bonds2

About (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 98069681) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID98069681
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@]12CC[C@@H](C[C@@H]1C(=O)N[C@@H]1CSC[C@@H]1O)[C@@]1(C2)NC(=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4S/c1-20-7-6-12(8-14(20)19(26)22-15-9-28-10-16(15)24)21(11-20)23-18(25)13-4-2-3-5-17(13)27-21/h2-5,12,14-16,24H,6-11H2,1H3,(H,22,26)(H,23,25)/t12-,14+,15+,16-,20+,21-/m0/s1
InChIKeyRLJIIEBSUWTVQN-BGAWUBSCSA-N
XLogP1.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 98069681) is (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@]12CC[C@@H](C[C@@H]1C(=O)N[C@@H]1CSC[C@@H]1O)[C@@]1(C2)NC(=O)c2ccccc2O1.
What is the InChIKey of (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is RLJIIEBSUWTVQN-BGAWUBSCSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-20-7-6-12(8-14(20)19(26)22-15-9-28-10-16(15)24)21(11-20)23-18(25)13-4-2-3-5-17(13)27-21/h2-5,12,14-16,24H,6-11H2,1H3,(H,22,26)(H,23,25)/t12-,14+,15+,16-,20+,21-/m0/s1.
What are the key properties of (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,4'S)-N-[(3S,4R)-4-hydroxythiolan-3-yl]-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 98069681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).