[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid

C10H11F2N3O3 — CID 138683799

IUPAC[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1(NC(=O)O)CC1
InChIInChI=1S/C10H11F2N3O3/c11-10(12)3-6(4-13)15(5-10)7(16)9(1-2-9)14-8(17)18/h6,14H,1-3,5H2,(H,17,18)/t6-/m0/s1
InChIKeySXMGHUVJGINIIP-LURJTMIESA-N
MW259.21 g/mol
LogP0.55
Rot. Bonds2

About [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid

[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid (PubChem CID 138683799) has the molecular formula C10H11F2N3O3 and a molecular weight of 259.21 g/mol. Its IUPAC name is [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid
PubChem CID138683799
Molecular FormulaC10H11F2N3O3
Molecular Weight259.21 g/mol
Exact Mass259.08
IUPAC Name[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1(NC(=O)O)CC1
InChIInChI=1S/C10H11F2N3O3/c11-10(12)3-6(4-13)15(5-10)7(16)9(1-2-9)14-8(17)18/h6,14H,1-3,5H2,(H,17,18)/t6-/m0/s1
InChIKeySXMGHUVJGINIIP-LURJTMIESA-N
XLogP0.55
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid (CID 138683799) is [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)C1(NC(=O)O)CC1.
What is the InChIKey of [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid?
The InChIKey is SXMGHUVJGINIIP-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F2N3O3/c11-10(12)3-6(4-13)15(5-10)7(16)9(1-2-9)14-8(17)18/h6,14H,1-3,5H2,(H,17,18)/t6-/m0/s1.
What are the key properties of [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid?
[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid has a molecular weight of 259.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 138683799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).