1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid

C14H19ClN2O2 — CID 76744525

IUPAC1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(C(=O)O)C(c2ccc(Cl)cn2)C1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)17-7-10(11(8-17)13(18)19)12-5-4-9(15)6-16-12/h4-6,10-11H,7-8H2,1-3H3,(H,18,19)
InChIKeySMIQFAREKWHNFI-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.63
Rot. Bonds2

About 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid

1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid (PubChem CID 76744525) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid
PubChem CID76744525
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(C(=O)O)C(c2ccc(Cl)cn2)C1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)17-7-10(11(8-17)13(18)19)12-5-4-9(15)6-16-12/h4-6,10-11H,7-8H2,1-3H3,(H,18,19)
InChIKeySMIQFAREKWHNFI-UHFFFAOYSA-N
XLogP2.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid (CID 76744525) is 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid is CC(C)(C)N1CC(C(=O)O)C(c2ccc(Cl)cn2)C1.
What is the InChIKey of 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SMIQFAREKWHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,3)17-7-10(11(8-17)13(18)19)12-5-4-9(15)6-16-12/h4-6,10-11H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.77 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76744525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).