N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

C21H27N3O2 — CID 133121305

IUPACN-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2C2CC2)CCOCC1
InChIInChI=1S/C21H27N3O2/c22-15-21(8-10-26-11-9-21)20(25)23-19-14-24(13-18(19)17-6-7-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-14H2,(H,23,25)/t18-,19+/m0/s1
InChIKeyHZAFVVIXXHITOY-RBUKOAKNSA-N
MW353.47 g/mol
LogP2.33
Rot. Bonds5

About N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide (PubChem CID 133121305) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
PubChem CID133121305
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2C2CC2)CCOCC1
InChIInChI=1S/C21H27N3O2/c22-15-21(8-10-26-11-9-21)20(25)23-19-14-24(13-18(19)17-6-7-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-14H2,(H,23,25)/t18-,19+/m0/s1
InChIKeyHZAFVVIXXHITOY-RBUKOAKNSA-N
XLogP2.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide (CID 133121305) is N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide is N#CC1(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2C2CC2)CCOCC1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The InChIKey is HZAFVVIXXHITOY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-15-21(8-10-26-11-9-21)20(25)23-19-14-24(13-18(19)17-6-7-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-14H2,(H,23,25)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 133121305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).