(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid

C14H24N2O6 — CID 140994864

IUPAC(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C14H24N2O6/c1-5-21-11(17)8-10-9(6-7-16(10)13(19)20)15-12(18)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyDDNDYFFFACTIFR-ZJUUUORDSA-N
MW316.35 g/mol
LogP1.59
Rot. Bonds4

About (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid

(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 140994864) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
PubChem CID140994864
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C14H24N2O6/c1-5-21-11(17)8-10-9(6-7-16(10)13(19)20)15-12(18)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyDDNDYFFFACTIFR-ZJUUUORDSA-N
XLogP1.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713
3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 91057509
ethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-2-yl]acetate
CID 10907124
ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate
CID 67036333
ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-oxopropanoate
CID 174735969
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 139434729
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (CID 140994864) is (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is CCOC(=O)C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)O.
What is the InChIKey of (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is DDNDYFFFACTIFR-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-5-21-11(17)8-10-9(6-7-16(10)13(19)20)15-12(18)22-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140994864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).