methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H21Cl2NO4 — CID 146446095

IUPACmethyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCNC(=O)OC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2NO4/c1-16(2,3)23-15(21)19-6-5-13(14(20)22-4)10-7-11(17)9-12(18)8-10/h7-9,13H,5-6H2,1-4H3,(H,19,21)
InChIKeyHXRBZFULPSVQQP-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.16
Rot. Bonds5

About methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 146446095) has the molecular formula C16H21Cl2NO4 and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID146446095
Molecular FormulaC16H21Cl2NO4
Molecular Weight362.25 g/mol
Exact Mass361.08
IUPAC Namemethyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCNC(=O)OC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2NO4/c1-16(2,3)23-15(21)19-6-5-13(14(20)22-4)10-7-11(17)9-12(18)8-10/h7-9,13H,5-6H2,1-4H3,(H,19,21)
InChIKeyHXRBZFULPSVQQP-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 164878096
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 146446095) is methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCNC(=O)OC(C)(C)C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is HXRBZFULPSVQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO4/c1-16(2,3)23-15(21)19-6-5-13(14(20)22-4)10-7-11(17)9-12(18)8-10/h7-9,13H,5-6H2,1-4H3,(H,19,21).
What are the key properties of methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 362.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 146446095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).