chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate

C12H18ClN3O4 — CID 165439876

IUPACchloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccn[nH]1)C(=O)OCCl
InChIInChI=1S/C12H18ClN3O4/c1-12(2,3)20-11(18)15-9(10(17)19-7-13)6-8-4-5-14-16-8/h4-5,9H,6-7H2,1-3H3,(H,14,16)(H,15,18)
InChIKeyRYBGIBZFFLITLX-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.59
Rot. Bonds5

About chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate (PubChem CID 165439876) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate.

Molecular Properties

Compound Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
PubChem CID165439876
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccn[nH]1)C(=O)OCCl
InChIInChI=1S/C12H18ClN3O4/c1-12(2,3)20-11(18)15-9(10(17)19-7-13)6-8-4-5-14-16-8/h4-5,9H,6-7H2,1-3H3,(H,14,16)(H,15,18)
InChIKeyRYBGIBZFFLITLX-UHFFFAOYSA-N
XLogP1.59
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl (2R)-3-methyl-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]butanoate
CID 81003264
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate?
The IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate (CID 165439876) is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate.
What is the SMILES notation for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate?
The canonical SMILES for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate is CC(C)(C)OC(=O)NC(Cc1ccn[nH]1)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate?
The InChIKey is RYBGIBZFFLITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4/c1-12(2,3)20-11(18)15-9(10(17)19-7-13)6-8-4-5-14-16-8/h4-5,9H,6-7H2,1-3H3,(H,14,16)(H,15,18).
What are the key properties of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate?
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate has a molecular weight of 303.75 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate is sourced from PubChem (CID 165439876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).