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

C20H31NO6 — CID 11783860

IUPACtert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](C(O)CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H31NO6/c1-19(2,3)27-18(24)21(11-14-9-7-6-8-10-14)17(15(23)12-22)16-13-25-20(4,5)26-16/h6-10,15-17,22-23H,11-13H2,1-5H3/t15?,16-,17+/m1/s1
InChIKeyWNELIQSAYOKQMV-FGJGXXMFSA-N
MW381.47 g/mol
LogP2.30
Rot. Bonds6

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

tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate (PubChem CID 11783860) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
PubChem CID11783860
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Nametert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](C(O)CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H31NO6/c1-19(2,3)27-18(24)21(11-14-9-7-6-8-10-14)17(15(23)12-22)16-13-25-20(4,5)26-16/h6-10,15-17,22-23H,11-13H2,1-5H3/t15?,16-,17+/m1/s1
InChIKeyWNELIQSAYOKQMV-FGJGXXMFSA-N
XLogP2.30
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 102179525
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate
CID 101102368
lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate
CID 101102378
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate (CID 11783860) is tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](C(O)CO)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is WNELIQSAYOKQMV-FGJGXXMFSA-N. The full InChI is InChI=1S/C20H31NO6/c1-19(2,3)27-18(24)21(11-14-9-7-6-8-10-14)17(15(23)12-22)16-13-25-20(4,5)26-16/h6-10,15-17,22-23H,11-13H2,1-5H3/t15?,16-,17+/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 11783860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).