(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20ClNO4 — CID 8734116

IUPAC(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(19)17-8-7-13(18)20-10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,19)
InChIKeyDVYHXXIDACEWIB-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.30
Rot. Bonds5

About (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734116) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734116
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(19)17-8-7-13(18)20-10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,19)
InChIKeyDVYHXXIDACEWIB-UHFFFAOYSA-N
XLogP3.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
(3-chlorophenyl)methyl 3-(phenylcarbamoylamino)propanoate
CID 7805492
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
CID 118899202
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734361

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734116) is (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DVYHXXIDACEWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(19)17-8-7-13(18)20-10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,19).
What are the key properties of (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 313.78 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).