(1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C19H27F2N3O2 — CID 66820034

IUPAC(1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)C1C(C(=O)NCCCCN2CCC(F)(F)C2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C19H27F2N3O2/c20-19(21)7-10-24(11-19)9-2-1-8-23-17(26)15-13-4-3-12(14(15)16(22)25)18(13)5-6-18/h3-4,12-15H,1-2,5-11H2,(H2,22,25)(H,23,26)/t12-,13+,14?,15?/m0/s1
InChIKeyFJONPMBZFQVVFA-ZUJMUWTESA-N
MW367.44 g/mol
LogP1.54
Rot. Bonds7

About (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 66820034) has the molecular formula C19H27F2N3O2 and a molecular weight of 367.44 g/mol. Its IUPAC name is (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID66820034
Molecular FormulaC19H27F2N3O2
Molecular Weight367.44 g/mol
Exact Mass367.21
IUPAC Name(1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)C1C(C(=O)NCCCCN2CCC(F)(F)C2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C19H27F2N3O2/c20-19(21)7-10-24(11-19)9-2-1-8-23-17(26)15-13-4-3-12(14(15)16(22)25)18(13)5-6-18/h3-4,12-15H,1-2,5-11H2,(H2,22,25)(H,23,26)/t12-,13+,14?,15?/m0/s1
InChIKeyFJONPMBZFQVVFA-ZUJMUWTESA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 66820034) is (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NC(=O)C1C(C(=O)NCCCCN2CCC(F)(F)C2)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is FJONPMBZFQVVFA-ZUJMUWTESA-N. The full InChI is InChI=1S/C19H27F2N3O2/c20-19(21)7-10-24(11-19)9-2-1-8-23-17(26)15-13-4-3-12(14(15)16(22)25)18(13)5-6-18/h3-4,12-15H,1-2,5-11H2,(H2,22,25)(H,23,26)/t12-,13+,14?,15?/m0/s1.
What are the key properties of (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 367.44 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-N-[4-(3,3-difluoropyrrolidin-1-yl)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 66820034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).