(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid

C13H24N2O5 — CID 68822623

IUPAC(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCN1C[C@H](O)C[C@@]1(C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-12(2,3)20-11(19)14-5-6-15-8-9(16)7-13(15,4)10(17)18/h9,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t9-,13+/m1/s1
InChIKeyNEILBFMLSOJOJC-RNCFNFMXSA-N
MW288.34 g/mol
LogP0.42
Rot. Bonds4

About (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 68822623) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID68822623
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCN1C[C@H](O)C[C@@]1(C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-12(2,3)20-11(19)14-5-6-15-8-9(16)7-13(15,4)10(17)18/h9,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t9-,13+/m1/s1
InChIKeyNEILBFMLSOJOJC-RNCFNFMXSA-N
XLogP0.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid
CID 90762299
methyl 4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 72979082
tert-butyl N-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]carbamate
CID 117274207
3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
CID 175882393
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 165470600
tert-butyl N-[[(1R,2S)-2-(hydroxymethyl)-1-methylcyclopropyl]methyl]carbamate
CID 121388239
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid (CID 68822623) is (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCCN1C[C@H](O)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NEILBFMLSOJOJC-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-12(2,3)20-11(19)14-5-6-15-8-9(16)7-13(15,4)10(17)18/h9,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t9-,13+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68822623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).