2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate

C7H12ClNO4 — CID 14073059

IUPAC2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate
SMILESCC(C)OC(=O)NCCOC(=O)Cl
InChIInChI=1S/C7H12ClNO4/c1-5(2)13-7(11)9-3-4-12-6(8)10/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyIUBVWBQJOYLIEO-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.50
Rot. Bonds4

About 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate

2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate (PubChem CID 14073059) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate.

Molecular Properties

Compound Name2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate
PubChem CID14073059
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Name2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate
SMILESCC(C)OC(=O)NCCOC(=O)Cl
InChIInChI=1S/C7H12ClNO4/c1-5(2)13-7(11)9-3-4-12-6(8)10/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyIUBVWBQJOYLIEO-UHFFFAOYSA-N
XLogP1.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-(2-chloroethyl)carbamate
CID 15649892
2-(propan-2-yloxycarbonylamino)ethyl N-(4-chlorophenyl)carbamate
CID 3115307
propan-2-yl N-[2-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162683918
propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 169024379
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095
propan-2-yl N-(3-ethoxypropyl)carbamate
CID 116653800
1-chloroethyl N-(2-methoxyethyl)carbamate
CID 150618578
propan-2-yl N-[2-[di(propan-2-yl)amino]ethyl]carbamate
CID 116653876
propan-2-yl N-[2-(diethylamino)ethyl]carbamate
CID 116653752
propan-2-yl N-(2-cyclopropylethyl)carbamate
CID 116656480
propan-2-yl N-[3-(dimethylamino)-3-oxopropyl]carbamate
CID 116655237
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate?
The IUPAC name of 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate (CID 14073059) is 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate.
What is the SMILES notation for 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate?
The canonical SMILES for 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate is CC(C)OC(=O)NCCOC(=O)Cl.
What is the InChIKey of 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate?
The InChIKey is IUBVWBQJOYLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO4/c1-5(2)13-7(11)9-3-4-12-6(8)10/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate?
2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate has a molecular weight of 209.63 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate is sourced from PubChem (CID 14073059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).