benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate

C27H33NO5 — CID 102450773

IUPACbenzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C27H33NO5/c1-5-17-28(26(29)31-19-22-15-11-8-12-16-22)23(20-30-18-21-13-9-7-10-14-21)25-24(6-2)32-27(3,4)33-25/h5-16,23-25H,1-2,17-20H2,3-4H3/t23-,24-,25-/m1/s1
InChIKeyNADDRONGJMPQAQ-UBFVSLLYSA-N
MW451.56 g/mol
LogP5.10
Rot. Bonds11

About benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate

benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate (PubChem CID 102450773) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
PubChem CID102450773
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Namebenzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C27H33NO5/c1-5-17-28(26(29)31-19-22-15-11-8-12-16-22)23(20-30-18-21-13-9-7-10-14-21)25-24(6-2)32-27(3,4)33-25/h5-16,23-25H,1-2,17-20H2,3-4H3/t23-,24-,25-/m1/s1
InChIKeyNADDRONGJMPQAQ-UBFVSLLYSA-N
XLogP5.10
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 11025634
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 101109090
1-(2-ethenyl-1,4-dioxaspiro[4.5]decan-3-yl)-2-phenylmethoxyethanol
CID 163289119
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 56840455
benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 134872641
ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10806043
N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide
CID 102314767
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 25067943
[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 10939282
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate (CID 102450773) is benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate?
The InChIKey is NADDRONGJMPQAQ-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-5-17-28(26(29)31-19-22-15-11-8-12-16-22)23(20-30-18-21-13-9-7-10-14-21)25-24(6-2)32-27(3,4)33-25/h5-16,23-25H,1-2,17-20H2,3-4H3/t23-,24-,25-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate?
benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate has a molecular weight of 451.56 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 102450773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).