N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide

C9H13FN2O — CID 131019574

IUPACN-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide
SMILESC[C@@H](C#N)NC(=O)C1CCC(F)C1
InChIInChI=1S/C9H13FN2O/c1-6(5-11)12-9(13)7-2-3-8(10)4-7/h6-8H,2-4H2,1H3,(H,12,13)/t6-,7?,8?/m0/s1
InChIKeyVBXSWNAJUQPCGP-KKMMWDRVSA-N
MW184.21 g/mol
LogP1.15
Rot. Bonds2

About N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide

N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide (PubChem CID 131019574) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide
PubChem CID131019574
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC NameN-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide
SMILESC[C@@H](C#N)NC(=O)C1CCC(F)C1
InChIInChI=1S/C9H13FN2O/c1-6(5-11)12-9(13)7-2-3-8(10)4-7/h6-8H,2-4H2,1H3,(H,12,13)/t6-,7?,8?/m0/s1
InChIKeyVBXSWNAJUQPCGP-KKMMWDRVSA-N
XLogP1.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide (CID 131019574) is N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide is C[C@@H](C#N)NC(=O)C1CCC(F)C1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide?
The InChIKey is VBXSWNAJUQPCGP-KKMMWDRVSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-6(5-11)12-9(13)7-2-3-8(10)4-7/h6-8H,2-4H2,1H3,(H,12,13)/t6-,7?,8?/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide?
N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide has a molecular weight of 184.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-3-fluorocyclopentane-1-carboxamide is sourced from PubChem (CID 131019574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).