tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate

C12H21NO5 — CID 134987252

IUPACtert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(6-14)9-7-16-12(4,5)17-9/h6,8-9H,7H2,1-5H3,(H,13,15)/t8-,9+/m0/s1
InChIKeyFLBROJNXKBQKSK-DTWKUNHWSA-N
MW259.30 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate (PubChem CID 134987252) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
PubChem CID134987252
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(6-14)9-7-16-12(4,5)17-9/h6,8-9H,7H2,1-5H3,(H,13,15)/t8-,9+/m0/s1
InChIKeyFLBROJNXKBQKSK-DTWKUNHWSA-N
XLogP1.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-Boc-3,4-O-Isopropyliden-2-amino-2-deoxy-D-erythronsaure methyl ester
CID 388427
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 44612915
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 134987511
Methyl ((tert-butoxycarbonyl)amino)(2,2-dimethyl-1,3-dioxolan-4-yl)acetate
CID 496249
tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 59149641
tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 59805216
tert-butyl N-[(2S,3S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 59805222
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 75082333
tert-butyl N-[(2R,3S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 91104990
tert-butyl N-[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 91866014
[(3R)-oxolan-3-yl] 3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122539144
[(3R)-oxolan-3-yl] (2S,3S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122539145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate (CID 134987252) is tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate?
The InChIKey is FLBROJNXKBQKSK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(6-14)9-7-16-12(4,5)17-9/h6,8-9H,7H2,1-5H3,(H,13,15)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 259.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134987252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).