(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate

C13H20NO6- — CID 34180169

IUPAC(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/p-1/t8-,9-/m0/s1
InChIKeyBHOJIKSQYLVZHD-IUCAKERBSA-M
MW286.30 g/mol
LogP-0.22
Rot. Bonds3

About (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate

(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate (PubChem CID 34180169) has the molecular formula C13H20NO6- and a molecular weight of 286.30 g/mol. Its IUPAC name is (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
PubChem CID34180169
Molecular FormulaC13H20NO6-
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/p-1/t8-,9-/m0/s1
InChIKeyBHOJIKSQYLVZHD-IUCAKERBSA-M
XLogP-0.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
CID 68880675
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate (CID 34180169) is (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-].
What is the InChIKey of (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
The InChIKey is BHOJIKSQYLVZHD-IUCAKERBSA-M. The full InChI is InChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/p-1/t8-,9-/m0/s1.
What are the key properties of (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate?
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate has a molecular weight of 286.30 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 34180169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).