benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate

C16H21NO5 — CID 53247850

IUPACbenzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC1(C)O[C@H]([C@H]2CO2)[C@@H](CNC(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-12(14(22-16)13-10-19-13)8-17-15(18)20-9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,17,18)/t12-,13-,14+/m1/s1
InChIKeyJETANXIFHOZSBA-MCIONIFRSA-N
MW307.35 g/mol
LogP1.83
Rot. Bonds5

About benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate

benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate (PubChem CID 53247850) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
PubChem CID53247850
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC1(C)O[C@H]([C@H]2CO2)[C@@H](CNC(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-12(14(22-16)13-10-19-13)8-17-15(18)20-9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,17,18)/t12-,13-,14+/m1/s1
InChIKeyJETANXIFHOZSBA-MCIONIFRSA-N
XLogP1.83
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[(Benzyloxy)methyl]-1,3-oxazolidin-2-one
CID 2771944
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 15126987
((R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 44334984
benzyl N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 118719320
Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
benzyl N-[[(3R,4S,5S,6R)-4-benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]carbamate
CID 493776
alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
2H-1,3-Oxazin-2-one, 6-(2,2-dimethyl-1,3-dioxolan-4-yl)tetrahydro-5-(phenylmethoxy)-4-(phenylmethyl)aminomethyl-, 4S-4alpha,5alpha,6alpha(S*)-
CID 97546029
benzyl N-[(2S,3R)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
CID 102348565
benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
CID 102348566
benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate
CID 135016696

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate (CID 53247850) is benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate is CC1(C)O[C@H]([C@H]2CO2)[C@@H](CNC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
The InChIKey is JETANXIFHOZSBA-MCIONIFRSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-12(14(22-16)13-10-19-13)8-17-15(18)20-9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3,(H,17,18)/t12-,13-,14+/m1/s1.
What are the key properties of benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate?
benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate is sourced from PubChem (CID 53247850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).