(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C13H21NO6 — CID 11437663

IUPAC(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyBHOJIKSQYLVZHD-RKDXNWHRSA-N
MW287.31 g/mol
LogP1.12
Rot. Bonds3

About (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 11437663) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID11437663
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyBHOJIKSQYLVZHD-RKDXNWHRSA-N
XLogP1.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
CID 4572775
6-((Tert-butoxy)carbonyl)-8-fluoro-2-oxa-6-azaspiro(3.4)octane-8-carboxylic acid
CID 119056835
Ethyl 1-Boc-3-pyrrolidinecarboxylate
CID 4192972
(3R,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 45073885
Boc-(+-)-trans-4-methyl-pyrrolidine-3-carboxylic acid
CID 46941569
rac-(3R,4R)-1-((tert-butoxy)carbonyl)pyrrolidine-3,4-dicarboxylic acid
CID 57723132
rel-1-(1,1-Dimethylethyl) (3R,4S)-1,3,4-pyrrolidinetricarboxylate
CID 59066116
1-Tert-butyl 3,4-diethyl pyrrolidine-1,3,4-tricarboxylate
CID 68445245
rac-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-3-carboxylic acid
CID 71743152

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 11437663) is (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BHOJIKSQYLVZHD-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11437663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).