(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid

C11H18N2O6 — CID 139415640

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C11H18N2O6/c1-11(2,3)19-9(16)12-6-4-7(8(14)15)13(5-6)10(17)18/h6-7H,4-5H2,1-3H3,(H,12,16)(H,14,15)(H,17,18)/t6-,7+/m1/s1
InChIKeyJOTHMYYLMSNABF-RQJHMYQMSA-N
MW274.27 g/mol
LogP0.72
Rot. Bonds2

About (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 139415640) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
PubChem CID139415640
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C11H18N2O6/c1-11(2,3)19-9(16)12-6-4-7(8(14)15)13(5-6)10(17)18/h6-7H,4-5H2,1-3H3,(H,12,16)(H,14,15)(H,17,18)/t6-,7+/m1/s1
InChIKeyJOTHMYYLMSNABF-RQJHMYQMSA-N
XLogP0.72
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 163232065
4-(methylamino)pyrrolidine-1,2-dicarboxylic acid
CID 22181503
tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate
CID 143810553
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-3-carboxylic acid
CID 112544400
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
4-(ethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 175981935
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 54380947
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid (CID 139415640) is (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JOTHMYYLMSNABF-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-11(2,3)19-9(16)12-6-4-7(8(14)15)13(5-6)10(17)18/h6-7H,4-5H2,1-3H3,(H,12,16)(H,14,15)(H,17,18)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 139415640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).