(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile

C15H22F2N4O — CID 155074042

IUPAC(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
SMILESCC(C)(/C=C(/C#N)C(=O)N1CC[C@H](N)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H22F2N4O/c1-14(2,21-6-4-15(16,17)10-21)7-11(8-18)13(22)20-5-3-12(19)9-20/h7,12H,3-6,9-10,19H2,1-2H3/b11-7-/t12-/m0/s1
InChIKeyNZVZKEVAVKRFPL-RDQDRAATSA-N
MW312.36 g/mol
LogP1.12
Rot. Bonds3

About (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile

(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile (PubChem CID 155074042) has the molecular formula C15H22F2N4O and a molecular weight of 312.36 g/mol. Its IUPAC name is (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
PubChem CID155074042
Molecular FormulaC15H22F2N4O
Molecular Weight312.36 g/mol
Exact Mass312.18
IUPAC Name(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
SMILESCC(C)(/C=C(/C#N)C(=O)N1CC[C@H](N)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H22F2N4O/c1-14(2,21-6-4-15(16,17)10-21)7-11(8-18)13(22)20-5-3-12(19)9-20/h7,12H,3-6,9-10,19H2,1-2H3/b11-7-/t12-/m0/s1
InChIKeyNZVZKEVAVKRFPL-RDQDRAATSA-N
XLogP1.12
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?
The IUPAC name of (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile (CID 155074042) is (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?
The canonical SMILES for (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile is CC(C)(/C=C(/C#N)C(=O)N1CC[C@H](N)C1)N1CCC(F)(F)C1.
What is the InChIKey of (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?
The InChIKey is NZVZKEVAVKRFPL-RDQDRAATSA-N. The full InChI is InChI=1S/C15H22F2N4O/c1-14(2,21-6-4-15(16,17)10-21)7-11(8-18)13(22)20-5-3-12(19)9-20/h7,12H,3-6,9-10,19H2,1-2H3/b11-7-/t12-/m0/s1.
What are the key properties of (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?
(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile has a molecular weight of 312.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 155074042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).