tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate

C13H25ClN2O5 — CID 15153709

IUPACtert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cl)CONC(=O)OC(C)(C)C
InChIInChI=1S/C13H25ClN2O5/c1-12(2,3)20-10(17)15-7-9(14)8-19-16-11(18)21-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyNGFGNZQLVUSMBW-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate

tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate (PubChem CID 15153709) has the molecular formula C13H25ClN2O5 and a molecular weight of 324.81 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate
PubChem CID15153709
Molecular FormulaC13H25ClN2O5
Molecular Weight324.81 g/mol
Exact Mass324.15
IUPAC Nametert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cl)CONC(=O)OC(C)(C)C
InChIInChI=1S/C13H25ClN2O5/c1-12(2,3)20-10(17)15-7-9(14)8-19-16-11(18)21-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyNGFGNZQLVUSMBW-UHFFFAOYSA-N
XLogP2.57
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
CID 91269741
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 105492435
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
tert-butyl N-(3-amino-2-iodopropyl)carbamate
CID 118190466
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate (CID 15153709) is tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate is CC(C)(C)OC(=O)NCC(Cl)CONC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate?
The InChIKey is NGFGNZQLVUSMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O5/c1-12(2,3)20-10(17)15-7-9(14)8-19-16-11(18)21-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate?
tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate has a molecular weight of 324.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate is sourced from PubChem (CID 15153709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).