heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

C19H26ClNO3 — CID 91716545

IUPACheptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H26ClNO3/c1-2-3-4-5-8-14-24-19(23)17-12-9-13-21(17)18(22)15-10-6-7-11-16(15)20/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3
InChIKeyGHNSTZXGQJSQNV-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.46
Rot. Bonds8

About heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91716545) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91716545
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Nameheptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H26ClNO3/c1-2-3-4-5-8-14-24-19(23)17-12-9-13-21(17)18(22)15-10-6-7-11-16(15)20/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3
InChIKeyGHNSTZXGQJSQNV-UHFFFAOYSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036

Frequently Asked Questions

What is the IUPAC name of heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 91716545) is heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is GHNSTZXGQJSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-2-3-4-5-8-14-24-19(23)17-12-9-13-21(17)18(22)15-10-6-7-11-16(15)20/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3.
What are the key properties of heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 351.87 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91716545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).