N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide

C12H19FN2O — CID 172877858

IUPACN-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1CC=C(F)CC1)C1CCCN1
InChIInChI=1S/C12H19FN2O/c13-10-5-3-9(4-6-10)8-15-12(16)11-2-1-7-14-11/h5,9,11,14H,1-4,6-8H2,(H,15,16)
InChIKeyCTZTVKGKAKCIHX-UHFFFAOYSA-N
MW226.29 g/mol
LogP1.51
Rot. Bonds3

About N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide

N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 172877858) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID172877858
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC NameN-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1CC=C(F)CC1)C1CCCN1
InChIInChI=1S/C12H19FN2O/c13-10-5-3-9(4-6-10)8-15-12(16)11-2-1-7-14-11/h5,9,11,14H,1-4,6-8H2,(H,15,16)
InChIKeyCTZTVKGKAKCIHX-UHFFFAOYSA-N
XLogP1.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide (CID 172877858) is N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide is O=C(NCC1CC=C(F)CC1)C1CCCN1.
What is the InChIKey of N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CTZTVKGKAKCIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c13-10-5-3-9(4-6-10)8-15-12(16)11-2-1-7-14-11/h5,9,11,14H,1-4,6-8H2,(H,15,16).
What are the key properties of N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide?
N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 226.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172877858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).