chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate

C17H24ClNO4 — CID 142462213

IUPACchloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
SMILESCC(c1ccccc1)C(CNC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C17H24ClNO4/c1-12(13-8-6-5-7-9-13)14(15(20)22-11-18)10-19-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,21)
InChIKeyPHYBRRHGZSFTJR-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.67
Rot. Bonds6

About chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate

chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate (PubChem CID 142462213) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate.

Molecular Properties

Compound Namechloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
PubChem CID142462213
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Namechloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
SMILESCC(c1ccccc1)C(CNC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C17H24ClNO4/c1-12(13-8-6-5-7-9-13)14(15(20)22-11-18)10-19-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,21)
InChIKeyPHYBRRHGZSFTJR-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71028447
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
CID 174367190
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate
CID 140634895
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate?
The IUPAC name of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate (CID 142462213) is chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate.
What is the SMILES notation for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate?
The canonical SMILES for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate is CC(c1ccccc1)C(CNC(=O)OC(C)(C)C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate?
The InChIKey is PHYBRRHGZSFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-12(13-8-6-5-7-9-13)14(15(20)22-11-18)10-19-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,21).
What are the key properties of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate?
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate has a molecular weight of 341.84 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate is sourced from PubChem (CID 142462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).