tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate

C21H31NO4 — CID 10737312

IUPACtert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H]([C@@H]1CCC(=O)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-15(2)13-17(18-11-12-19(23)25-18)22(20(24)26-21(3,4)5)14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyGYZUMCDNMVEQBG-ROUUACIJSA-N
MW361.48 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate

tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 10737312) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID10737312
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
SMILESCC(C)C[C@@H]([C@@H]1CCC(=O)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-15(2)13-17(18-11-12-19(23)25-18)22(20(24)26-21(3,4)5)14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyGYZUMCDNMVEQBG-ROUUACIJSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl octanoate
CID 44413324
ethyl 3-[(2R,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160418
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
2-[(Tert-butoxy)carbonyl]-3-phenyl-2-azabicyclo[2.1.1]hexane-1-carboxylicacid
CID 165693641
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866
(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 138979840
rel-1-(tert-Butyl) 2-methyl (2S,5S)-5-(4-(trifluoromethyl)phenyl)pyrrolidine-1,2-dicarboxylate
CID 164666572
1-(tert-butyl) 2-(3-phenylpropyl) (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 168301552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate (CID 10737312) is tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate is CC(C)C[C@@H]([C@@H]1CCC(=O)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is GYZUMCDNMVEQBG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31NO4/c1-15(2)13-17(18-11-12-19(23)25-18)22(20(24)26-21(3,4)5)14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 361.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 10737312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).