chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C15H18Cl3NO4 — CID 165440928

IUPACchloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)OCCl)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H18Cl3NO4/c1-15(2,3)23-14(21)19(4)12(13(20)22-8-16)9-6-5-7-10(17)11(9)18/h5-7,12H,8H2,1-4H3
InChIKeyBXDMMJIDPWEMAC-UHFFFAOYSA-N
MW382.67 g/mol
LogP4.64
Rot. Bonds4

About chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 165440928) has the molecular formula C15H18Cl3NO4 and a molecular weight of 382.67 g/mol. Its IUPAC name is chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namechloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID165440928
Molecular FormulaC15H18Cl3NO4
Molecular Weight382.67 g/mol
Exact Mass381.03
IUPAC Namechloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)OCCl)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H18Cl3NO4/c1-15(2,3)23-14(21)19(4)12(13(20)22-8-16)9-6-5-7-10(17)11(9)18/h5-7,12H,8H2,1-4H3
InChIKeyBXDMMJIDPWEMAC-UHFFFAOYSA-N
XLogP4.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664243
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023515
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[(6R)-6-(2-chlorophenyl)-6-hydroxy-2-methylhexan-2-yl]-N-methylcarbamate
CID 155134956
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate
CID 68507397
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
ethyl 3-(2,3-dichlorophenyl)-3-(diethylamino)propanoate
CID 64542042
4-(2,3-dichlorophenyl)-N,4-dihydroxy-N-methyl-2-oxobutanamide
CID 174755418
tert-butyl N-[1-[(2,3-dichlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 55561197
tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
CID 107242245

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 165440928) is chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CN(C(=O)OC(C)(C)C)C(C(=O)OCCl)c1cccc(Cl)c1Cl.
What is the InChIKey of chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is BXDMMJIDPWEMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO4/c1-15(2,3)23-14(21)19(4)12(13(20)22-8-16)9-6-5-7-10(17)11(9)18/h5-7,12H,8H2,1-4H3.
What are the key properties of chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 382.67 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 165440928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).