tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate

C27H43NO4 — CID 91715353

IUPACtetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1OC
InChIInChI=1S/C27H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-32-27(30)24-19-17-21-28(24)26(29)23-18-14-15-20-25(23)31-2/h14-15,18,20,24H,3-13,16-17,19,21-22H2,1-2H3
InChIKeyKHDTXXIFGSGMQN-UHFFFAOYSA-N
MW445.64 g/mol
LogP6.54
Rot. Bonds16

About tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate

tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91715353) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID91715353
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Nametetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1OC
InChIInChI=1S/C27H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-32-27(30)24-19-17-21-28(24)26(29)23-18-14-15-20-25(23)31-2/h14-15,18,20,24H,3-13,16-17,19,21-22H2,1-2H3
InChIKeyKHDTXXIFGSGMQN-UHFFFAOYSA-N
XLogP6.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
tetradecyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91742565
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739342
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
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326

Frequently Asked Questions

What is the IUPAC name of tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 91715353) is tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1OC.
What is the InChIKey of tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is KHDTXXIFGSGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-32-27(30)24-19-17-21-28(24)26(29)23-18-14-15-20-25(23)31-2/h14-15,18,20,24H,3-13,16-17,19,21-22H2,1-2H3.
What are the key properties of tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate?
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 445.64 g/mol, XLogP of 6.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91715353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).