chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H29ClN2O4 — CID 165440522

IUPACchloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)c1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)OCCl)cc1
InChIInChI=1S/C19H29ClN2O4/c1-18(2,3)26-17(24)21-15(19(4,5)16(23)25-12-20)13-8-10-14(11-9-13)22(6)7/h8-11,15H,12H2,1-7H3,(H,21,24)
InChIKeyFQPFRZFBIUVAMH-UHFFFAOYSA-N
MW384.90 g/mol
LogP4.08
Rot. Bonds6

About chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 165440522) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namechloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID165440522
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Namechloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)c1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)OCCl)cc1
InChIInChI=1S/C19H29ClN2O4/c1-18(2,3)26-17(24)21-15(19(4,5)16(23)25-12-20)13-8-10-14(11-9-13)22(6)7/h8-11,15H,12H2,1-7H3,(H,21,24)
InChIKeyFQPFRZFBIUVAMH-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440520
4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 57067405
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134942568
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22827520

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 165440522) is chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CN(C)c1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)OCCl)cc1.
What is the InChIKey of chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FQPFRZFBIUVAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4/c1-18(2,3)26-17(24)21-15(19(4,5)16(23)25-12-20)13-8-10-14(11-9-13)22(6)7/h8-11,15H,12H2,1-7H3,(H,21,24).
What are the key properties of chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 384.90 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 165440522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).