N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C16H25N3O4S — CID 72864035

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1C1CC1
InChIInChI=1S/C16H25N3O4S/c1-10-15(11(2)23-18-10)16(20)17-14-9-19(6-7-24(3,21)22)8-13(14)12-4-5-12/h12-14H,4-9H2,1-3H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyKQNJDTZPYDLVGS-KGLIPLIRSA-N
MW355.46 g/mol
LogP0.78
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 72864035) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID72864035
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1C1CC1
InChIInChI=1S/C16H25N3O4S/c1-10-15(11(2)23-18-10)16(20)17-14-9-19(6-7-24(3,21)22)8-13(14)12-4-5-12/h12-14H,4-9H2,1-3H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyKQNJDTZPYDLVGS-KGLIPLIRSA-N
XLogP0.78
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 72864035) is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1C1CC1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is KQNJDTZPYDLVGS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-10-15(11(2)23-18-10)16(20)17-14-9-19(6-7-24(3,21)22)8-13(14)12-4-5-12/h12-14H,4-9H2,1-3H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 72864035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).