methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate

C18H22BrNO5 — CID 134971777

IUPACmethyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
SMILESC=C[C@H]1OC2OC(C)(C)OC2[C@@H]1N(Cc1ccccc1Br)C(=O)OC
InChIInChI=1S/C18H22BrNO5/c1-5-13-14(15-16(23-13)25-18(2,3)24-15)20(17(21)22-4)10-11-8-6-7-9-12(11)19/h5-9,13-16H,1,10H2,2-4H3/t13-,14-,15?,16?/m1/s1
InChIKeyHFZXDHOXUNICCN-WXLSXGNJSA-N
MW412.28 g/mol
LogP3.45
Rot. Bonds4

About methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate

methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate (PubChem CID 134971777) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
PubChem CID134971777
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Namemethyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
SMILESC=C[C@H]1OC2OC(C)(C)OC2[C@@H]1N(Cc1ccccc1Br)C(=O)OC
InChIInChI=1S/C18H22BrNO5/c1-5-13-14(15-16(23-13)25-18(2,3)24-15)20(17(21)22-4)10-11-8-6-7-9-12(11)19/h5-9,13-16H,1,10H2,2-4H3/t13-,14-,15?,16?/m1/s1
InChIKeyHFZXDHOXUNICCN-WXLSXGNJSA-N
XLogP3.45
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate with MolForge

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Related Compounds

(3'aR,4S,5S,5'R,6'aR)-3-benzyl-5'-ethenyl-2',2',5-trimethylspiro[1,3-oxazolidine-4,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
CID 11473430
methyl N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
CID 134971776
(4R)-3-benzyl-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 10590550
tert-butyl N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
CID 46193035
tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
CID 46193678
methyl N-[(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
CID 101769073
methyl N-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
CID 101769075

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate (CID 134971777) is methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate is C=C[C@H]1OC2OC(C)(C)OC2[C@@H]1N(Cc1ccccc1Br)C(=O)OC.
What is the InChIKey of methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
The InChIKey is HFZXDHOXUNICCN-WXLSXGNJSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-5-13-14(15-16(23-13)25-18(2,3)24-15)20(17(21)22-4)10-11-8-6-7-9-12(11)19/h5-9,13-16H,1,10H2,2-4H3/t13-,14-,15?,16?/m1/s1.
What are the key properties of methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate has a molecular weight of 412.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-bromophenyl)methyl]-N-[(5R,6R)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 134971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).