N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

C18H26N2O3S — CID 133127362

IUPACN-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCC(C)[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-13(2)15-11-20(24(3,22)23)12-16(15)19-17(21)18(9-10-18)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyAEHWTRDNGVIJIQ-JKSUJKDBSA-N
MW350.48 g/mol
LogP1.75
Rot. Bonds5

About N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 133127362) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
PubChem CID133127362
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCC(C)[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-13(2)15-11-20(24(3,22)23)12-16(15)19-17(21)18(9-10-18)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyAEHWTRDNGVIJIQ-JKSUJKDBSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide (CID 133127362) is N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide is CC(C)[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is AEHWTRDNGVIJIQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(2)15-11-20(24(3,22)23)12-16(15)19-17(21)18(9-10-18)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide?
N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 133127362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).