ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate

C20H33ClN2O8 — CID 174215195

IUPACethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)N(C(C)CNC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C16H28N2O5.C4H5ClO3/c1-6-22-14(20)13(19)18(12-8-7-9-12)11(2)10-17-15(21)23-16(3,4)5;1-2-8-4(7)3(5)6/h11-12H,6-10H2,1-5H3,(H,17,21);2H2,1H3
InChIKeyZLFTVJXCZHBASP-UHFFFAOYSA-N
MW464.94 g/mol
LogP2.16
Rot. Bonds7

About ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate

ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate (PubChem CID 174215195) has the molecular formula C20H33ClN2O8 and a molecular weight of 464.94 g/mol. Its IUPAC name is ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
PubChem CID174215195
Molecular FormulaC20H33ClN2O8
Molecular Weight464.94 g/mol
Exact Mass464.19
IUPAC Nameethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)N(C(C)CNC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C16H28N2O5.C4H5ClO3/c1-6-22-14(20)13(19)18(12-8-7-9-12)11(2)10-17-15(21)23-16(3,4)5;1-2-8-4(7)3(5)6/h11-12H,6-10H2,1-5H3,(H,17,21);2H2,1H3
InChIKeyZLFTVJXCZHBASP-UHFFFAOYSA-N
XLogP2.16
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate
CID 129379814
tert-butyl N-[3-amino-2-[cyclobutyl(methyl)amino]propyl]carbamate
CID 102730486
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
tert-butyl N-[3-amino-2-[cyclopropyl(methyl)amino]propyl]carbamate
CID 102729530
tert-butyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 116861144
tert-butyl N-[2-[(3-aminocyclohexyl)amino]propyl]carbamate
CID 107248120
tert-butyl N-[2-[(2,6-dimethylcyclohexyl)amino]propyl]carbamate
CID 107248139
ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18012186
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[3-amino-2-[(4-ethylcyclohexyl)-methylamino]propyl]carbamate
CID 102729795
tert-butyl N-[3-amino-2-[cyclopropyl(3-methylbutyl)amino]propyl]carbamate
CID 102729861
tert-butyl N-[2-(1-cyclobutylpropan-2-ylamino)butyl]carbamate
CID 107251071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate (CID 174215195) is ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)N(C(C)CNC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
The InChIKey is ZLFTVJXCZHBASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5.C4H5ClO3/c1-6-22-14(20)13(19)18(12-8-7-9-12)11(2)10-17-15(21)23-16(3,4)5;1-2-8-4(7)3(5)6/h11-12H,6-10H2,1-5H3,(H,17,21);2H2,1H3.
What are the key properties of ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate has a molecular weight of 464.94 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-oxoacetate;ethyl 2-[cyclobutyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 174215195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).