(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid

C16H22N2O4 — CID 54775405

IUPAC(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2ccccn2)[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-7-11(13(18)14(19)20)10-12-6-4-5-8-17-12/h4-6,8,11,13H,7,9-10H2,1-3H3,(H,19,20)/t11-,13+/m1/s1
InChIKeyFXGBMHVRXPPJEQ-YPMHNXCESA-N
MW306.36 g/mol
LogP2.33
Rot. Bonds3

About (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 54775405) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID54775405
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2ccccn2)[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-7-11(13(18)14(19)20)10-12-6-4-5-8-17-12/h4-6,8,11,13H,7,9-10H2,1-3H3,(H,19,20)/t11-,13+/m1/s1
InChIKeyFXGBMHVRXPPJEQ-YPMHNXCESA-N
XLogP2.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
(2R,3S)-3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129463329
1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 95735548
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid (CID 54775405) is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](Cc2ccccn2)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FXGBMHVRXPPJEQ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-7-11(13(18)14(19)20)10-12-6-4-5-8-17-12/h4-6,8,11,13H,7,9-10H2,1-3H3,(H,19,20)/t11-,13+/m1/s1.
What are the key properties of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54775405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).