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

C12H20ClNO5 — CID 165439742

IUPACchloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)NCC1OCCC1C(=O)OCCl
InChIInChI=1S/C12H20ClNO5/c1-12(2,3)19-11(16)14-6-9-8(4-5-17-9)10(15)18-7-13/h8-9H,4-7H2,1-3H3,(H,14,16)
InChIKeyRYIDKEHMYORJML-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.66
Rot. Bonds4

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

chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate (PubChem CID 165439742) has the molecular formula C12H20ClNO5 and a molecular weight of 293.75 g/mol. Its IUPAC name is chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate
PubChem CID165439742
Molecular FormulaC12H20ClNO5
Molecular Weight293.75 g/mol
Exact Mass293.10
IUPAC Namechloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)NCC1OCCC1C(=O)OCCl
InChIInChI=1S/C12H20ClNO5/c1-12(2,3)19-11(16)14-6-9-8(4-5-17-9)10(15)18-7-13/h8-9H,4-7H2,1-3H3,(H,14,16)
InChIKeyRYIDKEHMYORJML-UHFFFAOYSA-N
XLogP1.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.66
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

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
CID 97052799
tert-butyl N-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]carbamate
CID 130763729
tert-butyl N-[(2-prop-2-ynoyloxolan-3-yl)methyl]carbamate
CID 165461778
methyl 3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate
CID 141287219
tert-butyl N-[[(2R,3S)-3-ethenyloxiran-2-yl]methyl]carbamate
CID 100948093
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
CID 155006549
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate?
The IUPAC name of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate (CID 165439742) is chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate.
What is the SMILES notation for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate?
The canonical SMILES for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate is CC(C)(C)OC(=O)NCC1OCCC1C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate?
The InChIKey is RYIDKEHMYORJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO5/c1-12(2,3)19-11(16)14-6-9-8(4-5-17-9)10(15)18-7-13/h8-9H,4-7H2,1-3H3,(H,14,16).
What are the key properties of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate?
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-3-carboxylate is sourced from PubChem (CID 165439742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).