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

C19H29NO5 — CID 10937050

IUPACtert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H29NO5/c1-18(2,3)25-17(22)20(11-14-9-7-6-8-10-14)15(12-21)16-13-23-19(4,5)24-16/h6-10,15-16,21H,11-13H2,1-5H3/t15-,16+/m0/s1
InChIKeyCFSBDJMWBARRCG-JKSUJKDBSA-N
MW351.44 g/mol
LogP2.94
Rot. Bonds5

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

tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (PubChem CID 10937050) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
PubChem CID10937050
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H29NO5/c1-18(2,3)25-17(22)20(11-14-9-7-6-8-10-14)15(12-21)16-13-23-19(4,5)24-16/h6-10,15-16,21H,11-13H2,1-5H3/t15-,16+/m0/s1
InChIKeyCFSBDJMWBARRCG-JKSUJKDBSA-N
XLogP2.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-Hydroxy-4,5,5-trimethyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 3438279
3-Benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 2793798
(5S)-5-(Hydroxymethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone
CID 728617
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
3-Benzyl-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-1,3-oxazolidin-2-one
CID 4036205
(4S)-3-benzyl-4-[(1R)-1-hydroxyhexadec-2-ynyl]-1,3-oxazolidin-2-one
CID 135050477
(4S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-1,3-oxazolidin-2-one
CID 11436219
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-hydroxy-2-methoxypropyl)carbamate
CID 18933341
N-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
CID 67332460
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692

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-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (CID 10937050) is tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](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-hydroxyethyl]carbamate?
The InChIKey is CFSBDJMWBARRCG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,3)25-17(22)20(11-14-9-7-6-8-10-14)15(12-21)16-13-23-19(4,5)24-16/h6-10,15-16,21H,11-13H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate has a molecular weight of 351.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxyethyl]carbamate is sourced from PubChem (CID 10937050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).