benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate

C26H31NO5 — CID 166449009

IUPACbenzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
SMILESC=C[C@H]([C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO5/c1-5-21(23-24(22(28)6-2)32-26(3,4)31-23)27(17-19-13-9-7-10-14-19)25(29)30-18-20-15-11-8-12-16-20/h5-16,21-24,28H,1-2,17-18H2,3-4H3/t21-,22+,23-,24+/m1/s1
InChIKeyZJFLRHYZNSHSBD-QPXUXIHVSA-N
MW437.54 g/mol
LogP4.45
Rot. Bonds9

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

benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate (PubChem CID 166449009) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
PubChem CID166449009
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Namebenzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
SMILESC=C[C@H]([C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO5/c1-5-21(23-24(22(28)6-2)32-26(3,4)31-23)27(17-19-13-9-7-10-14-19)25(29)30-18-20-15-11-8-12-16-20/h5-16,21-24,28H,1-2,17-18H2,3-4H3/t21-,22+,23-,24+/m1/s1
InChIKeyZJFLRHYZNSHSBD-QPXUXIHVSA-N
XLogP4.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate with MolForge

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Related Compounds

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CID 391522
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
(4S,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608987
(4R,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608988
2-Phenyl-3-isopropyl-5-hydroxymethyloxazolidine
CID 12566198
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
CID 68890378
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
(5R)-3-benzyl-4-methyl-5-phenylmethoxy-1,3-oxazinan-2-one
CID 390834

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate (CID 166449009) is benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate is C=C[C@H]([C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
The InChIKey is ZJFLRHYZNSHSBD-QPXUXIHVSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-21(23-24(22(28)6-2)32-26(3,4)31-23)27(17-19-13-9-7-10-14-19)25(29)30-18-20-15-11-8-12-16-20/h5-16,21-24,28H,1-2,17-18H2,3-4H3/t21-,22+,23-,24+/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 166449009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).