(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C12H19NO6 — CID 155904207

IUPAC(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-6-7(9(14)15)5-8(13)10(16)18-4/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyHMHBAEDPNFIUEI-SFYZADRCSA-N
MW273.28 g/mol
LogP0.87
Rot. Bonds2

About (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 155904207) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID155904207
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-6-7(9(14)15)5-8(13)10(16)18-4/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyHMHBAEDPNFIUEI-SFYZADRCSA-N
XLogP0.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(2S,4S)-4-(1-methoxyethenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134594169
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 155904207) is (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COC(=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HMHBAEDPNFIUEI-SFYZADRCSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-6-7(9(14)15)5-8(13)10(16)18-4/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155904207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).