tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate

C16H22N2O3 — CID 107092081

IUPACtert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2cccnc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-8-6-13(11-18)14(19)9-12-5-4-7-17-10-12/h4-5,7,10,13H,6,8-9,11H2,1-3H3
InChIKeyYEQHBFVZMYYXJU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate (PubChem CID 107092081) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
PubChem CID107092081
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2cccnc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-8-6-13(11-18)14(19)9-12-5-4-7-17-10-12/h4-5,7,10,13H,6,8-9,11H2,1-3H3
InChIKeyYEQHBFVZMYYXJU-UHFFFAOYSA-N
XLogP2.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 126808904
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate (CID 107092081) is tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Cc2cccnc2)C1.
What is the InChIKey of tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate?
The InChIKey is YEQHBFVZMYYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-8-6-13(11-18)14(19)9-12-5-4-7-17-10-12/h4-5,7,10,13H,6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).