(2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H25NO4 — CID 91045516

IUPAC(2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO4/c1-13(2,3)9-7-10(11(16)17)15(8-9)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17)/t9?,10-/m0/s1
InChIKeySQYLZUUKYKWGJR-AXDSSHIGSA-N
MW271.36 g/mol
LogP2.74
Rot. Bonds1

About (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91045516) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID91045516
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO4/c1-13(2,3)9-7-10(11(16)17)15(8-9)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17)/t9?,10-/m0/s1
InChIKeySQYLZUUKYKWGJR-AXDSSHIGSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 11206950
(R)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 41097301
5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 5-(1,1-dimethylethyl) ester
CID 66620594
(1R,3S,5R)-2-(tert-Butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 11020613
(1S,3S,5S)-2-((tert-butoxy)carbonyl)-2-azabicyclo(3.1.0)hexane-3-carboxylic acid
CID 11138865
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206
(6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 39871141
(2S)-1-((tert-butoxy)carbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid
CID 25067306
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 581834
(2S,4S)-Boc-4-cyclohexyl-pyrrolidine-2-carboxylic acid
CID 2756008
1-((Tert-butoxy)carbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 4059597
1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 4198035

Frequently Asked Questions

What is the IUPAC name of (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91045516) is (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SQYLZUUKYKWGJR-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)9-7-10(11(16)17)15(8-9)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91045516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).