tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C21H30N2O6 — CID 68990901

IUPACtert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-14(19(26)28-5)22(12-15-9-7-6-8-10-15)18(25)17-11-16(24)13-23(17)20(27)29-21(2,3)4/h6-10,14,16-17,24H,11-13H2,1-5H3/t14-,16+,17-/m0/s1
InChIKeyOGAGGKOHWJVIPZ-UAGQMJEPSA-N
MW406.48 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 68990901) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID68990901
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nametert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-14(19(26)28-5)22(12-15-9-7-6-8-10-15)18(25)17-11-16(24)13-23(17)20(27)29-21(2,3)4/h6-10,14,16-17,24H,11-13H2,1-5H3/t14-,16+,17-/m0/s1
InChIKeyOGAGGKOHWJVIPZ-UAGQMJEPSA-N
XLogP1.95
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2S,4R)-2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10347506
tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10482345
tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169073264
tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 157155976
1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
CID 68597231
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 68990901) is tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OGAGGKOHWJVIPZ-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14(19(26)28-5)22(12-15-9-7-6-8-10-15)18(25)17-11-16(24)13-23(17)20(27)29-21(2,3)4/h6-10,14,16-17,24H,11-13H2,1-5H3/t14-,16+,17-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 68990901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).