1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid

C14H23NO4 — CID 66911400

IUPAC1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCOC(=O)N1CCC(CC2CC2)(C(=O)O)C1
InChIInChI=1S/C14H23NO4/c1-2-3-8-19-13(18)15-7-6-14(10-15,12(16)17)9-11-4-5-11/h11H,2-10H2,1H3,(H,16,17)
InChIKeyWSXQFWADRPPQOG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds6

About 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid

1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66911400) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID66911400
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCOC(=O)N1CCC(CC2CC2)(C(=O)O)C1
InChIInChI=1S/C14H23NO4/c1-2-3-8-19-13(18)15-7-6-14(10-15,12(16)17)9-11-4-5-11/h11H,2-10H2,1H3,(H,16,17)
InChIKeyWSXQFWADRPPQOG-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid (CID 66911400) is 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid is CCCCOC(=O)N1CCC(CC2CC2)(C(=O)O)C1.
What is the InChIKey of 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WSXQFWADRPPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-3-8-19-13(18)15-7-6-14(10-15,12(16)17)9-11-4-5-11/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid?
1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-3-(cyclopropylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66911400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).