trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H21Br2Cl2NO2 — CID 70595752

IUPACtrans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)OCn2ccc(Cc3ccccc3)c2)[C@@H]1C(Br)C(Cl)(Cl)Br
InChIInChI=1S/C20H21Br2Cl2NO2/c1-19(2)15(17(21)20(22,23)24)16(19)18(26)27-12-25-9-8-14(11-25)10-13-6-4-3-5-7-13/h3-9,11,15-17H,10,12H2,1-2H3/t15-,16-,17?/m1/s1
InChIKeyVNDOEEWCLWCKSE-YNPPLXCJSA-N
MW538.11 g/mol
LogP6.14
Rot. Bonds7

About trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70595752) has the molecular formula C20H21Br2Cl2NO2 and a molecular weight of 538.11 g/mol. Its IUPAC name is trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70595752
Molecular FormulaC20H21Br2Cl2NO2
Molecular Weight538.11 g/mol
Exact Mass534.93
IUPAC Nametrans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)OCn2ccc(Cc3ccccc3)c2)[C@@H]1C(Br)C(Cl)(Cl)Br
InChIInChI=1S/C20H21Br2Cl2NO2/c1-19(2)15(17(21)20(22,23)24)16(19)18(26)27-12-25-9-8-14(11-25)10-13-6-4-3-5-7-13/h3-9,11,15-17H,10,12H2,1-2H3/t15-,16-,17?/m1/s1
InChIKeyVNDOEEWCLWCKSE-YNPPLXCJSA-N
XLogP6.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12959811
[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
CID 70588180
(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70485563
[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 70590031
trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70577671
(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 88728532
6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70511753
2-(3-benzylpyrrol-1-yl)ethanol
CID 132581157
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141238676
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
CID 87423584

Frequently Asked Questions

What is the IUPAC name of trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70595752) is trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@@H](C(=O)OCn2ccc(Cc3ccccc3)c2)[C@@H]1C(Br)C(Cl)(Cl)Br.
What is the InChIKey of trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VNDOEEWCLWCKSE-YNPPLXCJSA-N. The full InChI is InChI=1S/C20H21Br2Cl2NO2/c1-19(2)15(17(21)20(22,23)24)16(19)18(26)27-12-25-9-8-14(11-25)10-13-6-4-3-5-7-13/h3-9,11,15-17H,10,12H2,1-2H3/t15-,16-,17?/m1/s1.
What are the key properties of trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 538.11 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70595752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).