chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C15H26ClNO5 — CID 165439282

IUPACchloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OCCl)C1(C)C
InChIInChI=1S/C15H26ClNO5/c1-7-20-10-8-15(14(10,5)6,11(18)21-9-16)17-12(19)22-13(2,3)4/h10H,7-9H2,1-6H3,(H,17,19)
InChIKeyHALQBKSRUIQQRU-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.82
Rot. Bonds5

About chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 165439282) has the molecular formula C15H26ClNO5 and a molecular weight of 335.83 g/mol. Its IUPAC name is chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID165439282
Molecular FormulaC15H26ClNO5
Molecular Weight335.83 g/mol
Exact Mass335.15
IUPAC Namechloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OCCl)C1(C)C
InChIInChI=1S/C15H26ClNO5/c1-7-20-10-8-15(14(10,5)6,11(18)21-9-16)17-12(19)22-13(2,3)4/h10H,7-9H2,1-6H3,(H,17,19)
InChIKeyHALQBKSRUIQQRU-UHFFFAOYSA-N
XLogP2.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.82
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

ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699966
1-(3-cyclopropylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700240
tert-butyl N-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]carbamate
CID 107237358
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
cis-methyl (1S,3R)-1-amino-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate;hydrochloride
CID 138991439
1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700108
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
3-ethoxy-2,2-dimethyl-1-[(2-propoxyacetyl)amino]cyclobutane-1-carboxylic acid
CID 120699517
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
CID 155592238

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 165439282) is chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OCCl)C1(C)C.
What is the InChIKey of chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is HALQBKSRUIQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO5/c1-7-20-10-8-15(14(10,5)6,11(18)21-9-16)17-12(19)22-13(2,3)4/h10H,7-9H2,1-6H3,(H,17,19).
What are the key properties of chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 335.83 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 165439282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).