butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid

C9H17ClN2O3 — CID 134326888

IUPACbutan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid
SMILESCCC(C)N(CCN(C)C(=O)Cl)C(=O)O
InChIInChI=1S/C9H17ClN2O3/c1-4-7(2)12(9(14)15)6-5-11(3)8(10)13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyZTETWLIQEUBVPV-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.06
Rot. Bonds5

About butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid

butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid (PubChem CID 134326888) has the molecular formula C9H17ClN2O3 and a molecular weight of 236.70 g/mol. Its IUPAC name is butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid.

Molecular Properties

Compound Namebutan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid
PubChem CID134326888
Molecular FormulaC9H17ClN2O3
Molecular Weight236.70 g/mol
Exact Mass236.09
IUPAC Namebutan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid
SMILESCCC(C)N(CCN(C)C(=O)Cl)C(=O)O
InChIInChI=1S/C9H17ClN2O3/c1-4-7(2)12(9(14)15)6-5-11(3)8(10)13/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyZTETWLIQEUBVPV-UHFFFAOYSA-N
XLogP2.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid?
The IUPAC name of butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid (CID 134326888) is butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid.
What is the SMILES notation for butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid?
The canonical SMILES for butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid is CCC(C)N(CCN(C)C(=O)Cl)C(=O)O.
What is the InChIKey of butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid?
The InChIKey is ZTETWLIQEUBVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O3/c1-4-7(2)12(9(14)15)6-5-11(3)8(10)13/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid?
butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid has a molecular weight of 236.70 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[2-[carbonochloridoyl(methyl)amino]ethyl]carbamic acid is sourced from PubChem (CID 134326888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).