methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C15H21ClN2O4 — CID 139401086

IUPACmethyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1cccc(Cl)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O4/c1-15(2,3)22-14(20)18(9-12(19)21-4)8-10-6-5-7-11(16)13(10)17/h5-7H,8-9,17H2,1-4H3
InChIKeyPKKFZMLAZAKMHC-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 139401086) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID139401086
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1cccc(Cl)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O4/c1-15(2,3)22-14(20)18(9-12(19)21-4)8-10-6-5-7-11(16)13(10)17/h5-7H,8-9,17H2,1-4H3
InChIKeyPKKFZMLAZAKMHC-UHFFFAOYSA-N
XLogP2.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 11221897
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 19011439
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
CID 136864367
methyl 2-[(2,3-dichlorophenyl)methyl-propylamino]acetate
CID 103821518
methyl 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
CID 159229214
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791
methyl 2-[(2,6-dichlorobenzoyl)-methylamino]acetate
CID 43422763
methyl 2-[2,2-dimethylpropanoyl-[[2-(1-methoxyethyl)phenyl]methyl]amino]acetate
CID 160793774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 139401086) is methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(Cc1cccc(Cl)c1N)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is PKKFZMLAZAKMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-15(2,3)22-14(20)18(9-12(19)21-4)8-10-6-5-7-11(16)13(10)17/h5-7H,8-9,17H2,1-4H3.
What are the key properties of methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 328.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 139401086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).