1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde

C31H56ClN3O2 — CID 171633000

IUPAC1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde
SMILESCC.CC(C)(C)N1CCC(c2ccc(Cl)cc2)C1.CCCN(C=O)CCC(C)CC.O=CN1CCCC1
InChIInChI=1S/C14H20ClN.C10H21NO.C5H9NO.C2H6/c1-14(2,3)16-9-8-12(10-16)11-4-6-13(15)7-5-11;1-4-7-11(9-12)8-6-10(3)5-2;7-5-6-3-1-2-4-6;1-2/h4-7,12H,8-10H2,1-3H3;9-10H,4-8H2,1-3H3;5H,1-4H2;1-2H3
InChIKeyOKIYOLUDLKHUNM-UHFFFAOYSA-N
MW538.26 g/mol
LogP7.48
Rot. Bonds9

About 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde

1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde (PubChem CID 171633000) has the molecular formula C31H56ClN3O2 and a molecular weight of 538.26 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde
PubChem CID171633000
Molecular FormulaC31H56ClN3O2
Molecular Weight538.26 g/mol
Exact Mass537.41
IUPAC Name1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde
SMILESCC.CC(C)(C)N1CCC(c2ccc(Cl)cc2)C1.CCCN(C=O)CCC(C)CC.O=CN1CCCC1
InChIInChI=1S/C14H20ClN.C10H21NO.C5H9NO.C2H6/c1-14(2,3)16-9-8-12(10-16)11-4-6-13(15)7-5-11;1-4-7-11(9-12)8-6-10(3)5-2;7-5-6-3-1-2-4-6;1-2/h4-7,12H,8-10H2,1-3H3;9-10H,4-8H2,1-3H3;5H,1-4H2;1-2H3
InChIKeyOKIYOLUDLKHUNM-UHFFFAOYSA-N
XLogP7.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.26
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde (CID 171633000) is 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde is CC.CC(C)(C)N1CCC(c2ccc(Cl)cc2)C1.CCCN(C=O)CCC(C)CC.O=CN1CCCC1.
What is the InChIKey of 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde?
The InChIKey is OKIYOLUDLKHUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN.C10H21NO.C5H9NO.C2H6/c1-14(2,3)16-9-8-12(10-16)11-4-6-13(15)7-5-11;1-4-7-11(9-12)8-6-10(3)5-2;7-5-6-3-1-2-4-6;1-2/h4-7,12H,8-10H2,1-3H3;9-10H,4-8H2,1-3H3;5H,1-4H2;1-2H3.
What are the key properties of 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde?
1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde has a molecular weight of 538.26 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-chlorophenyl)pyrrolidine;ethane;N-(3-methylpentyl)-N-propylformamide;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 171633000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).