[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride

C11H21ClN2O4 — CID 86586343

IUPAC[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
SMILESCOC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1
InChIKeyKFYCQKLSGMAVQH-WLYNEOFISA-N
MW280.75 g/mol
LogP-3.22
Rot. Bonds1

About [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride

[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride (PubChem CID 86586343) has the molecular formula C11H21ClN2O4 and a molecular weight of 280.75 g/mol. Its IUPAC name is [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride.

Molecular Properties

Compound Name[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
PubChem CID86586343
Molecular FormulaC11H21ClN2O4
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Name[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
SMILESCOC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1
InChIKeyKFYCQKLSGMAVQH-WLYNEOFISA-N
XLogP-3.22
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
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 (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
CID 146155213
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride?
The IUPAC name of [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride (CID 86586343) is [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride.
What is the SMILES notation for [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride?
The canonical SMILES for [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride is COC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)OC(C)(C)C.[Cl-].
What is the InChIKey of [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride?
The InChIKey is KFYCQKLSGMAVQH-WLYNEOFISA-N. The full InChI is InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1.
What are the key properties of [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride?
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride has a molecular weight of 280.75 g/mol, XLogP of -3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride is sourced from PubChem (CID 86586343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).