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

C16H22N2O3 — CID 93481126

IUPACtert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccccn1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-6-8-13(18)14(19)11-12-7-4-5-9-17-12/h4-5,7,9,13H,6,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyAHYFCPCFWXYHAQ-ZDUSSCGKSA-N
MW290.36 g/mol
LogP2.59
Rot. Bonds3

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

tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate (PubChem CID 93481126) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
PubChem CID93481126
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccccn1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-6-8-13(18)14(19)11-12-7-4-5-9-17-12/h4-5,7,9,13H,6,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyAHYFCPCFWXYHAQ-ZDUSSCGKSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158451373
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 54775405
tert-butyl 4-[2-[(2-pyridin-2-ylacetyl)amino]acetyl]piperidine-1-carboxylate
CID 139271621
tert-butyl (2R)-2-(1-methoxy-1-pyridin-2-ylethyl)pyrrolidine-1-carboxylate
CID 177219731
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate (CID 93481126) is tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate?
The InChIKey is AHYFCPCFWXYHAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-6-8-13(18)14(19)11-12-7-4-5-9-17-12/h4-5,7,9,13H,6,8,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 93481126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).