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

C15H21F2N3O2 — CID 150373605

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H21F2N3O2/c1-14(2,20-6-4-15(16,17)10-20)7-11(8-18)13(22)19-5-3-12(21)9-19/h7,12,21H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyGYFQVXOMTPNQIU-LBPRGKRZSA-N
MW313.35 g/mol
LogP1.15
Rot. Bonds3

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

4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 150373605) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
PubChem CID150373605
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H21F2N3O2/c1-14(2,20-6-4-15(16,17)10-20)7-11(8-18)13(22)19-5-3-12(21)9-19/h7,12,21H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyGYFQVXOMTPNQIU-LBPRGKRZSA-N
XLogP1.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.15
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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Related Compounds

(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
CID 155074042
4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 154639203
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639199
[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 154639135
2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
CID 134586658
(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 144566209
3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 62943802
3-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 103719235
[(3R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 163852180
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 151555117
(E)-4-methyl-4-piperazin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 129273118
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 153277840

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 150373605) is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is GYFQVXOMTPNQIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-14(2,20-6-4-15(16,17)10-20)7-11(8-18)13(22)19-5-3-12(21)9-19/h7,12,21H,3-6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 313.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 150373605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).