1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane

C20H30N2O5 — CID 143708542

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5.C2H6/c1-18(2,3)25-17(23)20-11-13(10-14(20)16(22)24-4)19-15(21)12-8-6-5-7-9-12;1-2/h5-9,13-14H,10-11H2,1-4H3,(H,19,21);1-2H3/t13-,14-;/m0./s1
InChIKeyLAEDZBNSYMOASB-IODNYQNNSA-N
MW378.47 g/mol
LogP2.99
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane

1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane (PubChem CID 143708542) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
PubChem CID143708542
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5.C2H6/c1-18(2,3)25-17(23)20-11-13(10-14(20)16(22)24-4)19-15(21)12-8-6-5-7-9-12;1-2/h5-9,13-14H,10-11H2,1-4H3,(H,19,21);1-2H3/t13-,14-;/m0./s1
InChIKeyLAEDZBNSYMOASB-IODNYQNNSA-N
XLogP2.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane with MolForge

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Related Compounds

methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
CID 68515378
(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylate
CID 59287056
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane (CID 143708542) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane is CC.COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane?
The InChIKey is LAEDZBNSYMOASB-IODNYQNNSA-N. The full InChI is InChI=1S/C18H24N2O5.C2H6/c1-18(2,3)25-17(23)20-11-13(10-14(20)16(22)24-4)19-15(21)12-8-6-5-7-9-12;1-2/h5-9,13-14H,10-11H2,1-4H3,(H,19,21);1-2H3/t13-,14-;/m0./s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane has a molecular weight of 378.47 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane is sourced from PubChem (CID 143708542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).