tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H31N3O3S — CID 90803125

IUPACtert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1cc(S[C@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c2ccccc2)c(C#N)cn1
InChIInChI=1S/C25H31N3O3S/c1-17-12-21(19(14-26)15-27-17)32-22(18-10-8-7-9-11-18)13-20-16-30-25(5,6)28(20)23(29)31-24(2,3)4/h7-12,15,20,22H,13,16H2,1-6H3/t20-,22+/m0/s1
InChIKeyGWCATZPKFZUZQZ-RBBKRZOGSA-N
MW453.61 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 90803125) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID90803125
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Nametert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1cc(S[C@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c2ccccc2)c(C#N)cn1
InChIInChI=1S/C25H31N3O3S/c1-17-12-21(19(14-26)15-27-17)32-22(18-10-8-7-9-11-18)13-20-16-30-25(5,6)28(20)23(29)31-24(2,3)4/h7-12,15,20,22H,13,16H2,1-6H3/t20-,22+/m0/s1
InChIKeyGWCATZPKFZUZQZ-RBBKRZOGSA-N
XLogP5.86
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69884296
(4S)-4-[(2R)-2-[[2-cyano-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69885300
(4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69885499
tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91190757
tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91238357
tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)pyridin-3-yl]sulfanyl-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91488430
[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142664809
[(2R)-2-[[3-cyano-6-(fluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142664810
Tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
CID 19014373
tert-butyl 7-[(6-cyano-3-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68287489
(4S)-2,2-dimethyl-4-[(4-quinolin-4-ylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylic acid
CID 69819165
2,2-Dimethyl-4-[(4-quinolin-4-ylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylic acid
CID 69819170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 90803125) is tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cc1cc(S[C@H](C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c2ccccc2)c(C#N)cn1.
What is the InChIKey of tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GWCATZPKFZUZQZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-12-21(19(14-26)15-27-17)32-22(18-10-8-7-9-11-18)13-20-16-30-25(5,6)28(20)23(29)31-24(2,3)4/h7-12,15,20,22H,13,16H2,1-6H3/t20-,22+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2R)-2-[(5-cyano-2-methyl-4-pyridinyl)sulfanyl]-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 90803125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).