N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C16H18F2N2O3 — CID 153449121

IUPACN-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(C2CC2)C[C@H]1NC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H18F2N2O3/c1-9-7-20(11-3-4-11)8-12(9)19-15(21)10-2-5-13-14(6-10)23-16(17,18)22-13/h2,5-6,9,11-12H,3-4,7-8H2,1H3,(H,19,21)/t9-,12+/m0/s1
InChIKeyBCPJEMLAQTXPQS-JOYOIKCWSA-N
MW324.33 g/mol
LogP2.22
Rot. Bonds3

About N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 153449121) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID153449121
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC NameN-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(C2CC2)C[C@H]1NC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H18F2N2O3/c1-9-7-20(11-3-4-11)8-12(9)19-15(21)10-2-5-13-14(6-10)23-16(17,18)22-13/h2,5-6,9,11-12H,3-4,7-8H2,1H3,(H,19,21)/t9-,12+/m0/s1
InChIKeyBCPJEMLAQTXPQS-JOYOIKCWSA-N
XLogP2.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 153449121) is N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is C[C@H]1CN(C2CC2)C[C@H]1NC(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is BCPJEMLAQTXPQS-JOYOIKCWSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-9-7-20(11-3-4-11)8-12(9)19-15(21)10-2-5-13-14(6-10)23-16(17,18)22-13/h2,5-6,9,11-12H,3-4,7-8H2,1H3,(H,19,21)/t9-,12+/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 324.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 153449121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).