[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline

C22H24ClN3O3 — CID 143882055

IUPAC[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline
SMILESC=C(OC)c1ccc(NC)cc1.N#Cc1ccc(N2CC[C@@H](OC=O)C2)cc1Cl
InChIInChI=1S/C12H11ClN2O2.C10H13NO/c13-12-5-10(2-1-9(12)6-14)15-4-3-11(7-15)17-8-16;1-8(12-3)9-4-6-10(11-2)7-5-9/h1-2,5,8,11H,3-4,7H2;4-7,11H,1H2,2-3H3/t11-;/m1./s1
InChIKeyLNTHDFYZDCVMCL-RFVHGSKJSA-N
MW413.91 g/mol
LogP4.31
Rot. Bonds6

About [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline

[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline (PubChem CID 143882055) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline.

Molecular Properties

Compound Name[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline
PubChem CID143882055
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline
SMILESC=C(OC)c1ccc(NC)cc1.N#Cc1ccc(N2CC[C@@H](OC=O)C2)cc1Cl
InChIInChI=1S/C12H11ClN2O2.C10H13NO/c13-12-5-10(2-1-9(12)6-14)15-4-3-11(7-15)17-8-16;1-8(12-3)9-4-6-10(11-2)7-5-9/h1-2,5,8,11H,3-4,7H2;4-7,11H,1H2,2-3H3/t11-;/m1./s1
InChIKeyLNTHDFYZDCVMCL-RFVHGSKJSA-N
XLogP4.31
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
CID 143882054
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
CID 79737068
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019
1-[3,5-bis(1-methoxyethenyl)phenyl]pyrrolidin-3-ol
CID 70268826

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline?
The IUPAC name of [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline (CID 143882055) is [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline.
What is the SMILES notation for [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline?
The canonical SMILES for [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline is C=C(OC)c1ccc(NC)cc1.N#Cc1ccc(N2CC[C@@H](OC=O)C2)cc1Cl.
What is the InChIKey of [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline?
The InChIKey is LNTHDFYZDCVMCL-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H11ClN2O2.C10H13NO/c13-12-5-10(2-1-9(12)6-14)15-4-3-11(7-15)17-8-16;1-8(12-3)9-4-6-10(11-2)7-5-9/h1-2,5,8,11H,3-4,7H2;4-7,11H,1H2,2-3H3/t11-;/m1./s1.
What are the key properties of [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline?
[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline has a molecular weight of 413.91 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline is sourced from PubChem (CID 143882055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).