ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate

C11H20BrNO3 — CID 104701711

IUPACethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate
SMILESCCOC(=O)NCC(CC(C)C)C(=O)CBr
InChIInChI=1S/C11H20BrNO3/c1-4-16-11(15)13-7-9(5-8(2)3)10(14)6-12/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKeyBUJDUEWWYCBSAE-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.36
Rot. Bonds7

About ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate

ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate (PubChem CID 104701711) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate
PubChem CID104701711
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nameethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate
SMILESCCOC(=O)NCC(CC(C)C)C(=O)CBr
InChIInChI=1S/C11H20BrNO3/c1-4-16-11(15)13-7-9(5-8(2)3)10(14)6-12/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKeyBUJDUEWWYCBSAE-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-amino-4-methylpentyl)carbamate
CID 107158934
ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 85248612
ethyl N-(2-hydroxy-3-methylbutyl)carbamate
CID 112702713
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122120
azane;ethyl N-ethylcarbamate
CID 88547448
4-(ethoxycarbonylamino)-3-methylbutanoic acid
CID 81065891
ethyl N-(2-dimethoxysilylpropyl)carbamate
CID 154176562
ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122113
ethyl N-[2-(2-methylpropylcarbamoylamino)ethyl]carbamate
CID 108867369
ethyl N-(2-diethoxysilylpropyl)carbamate
CID 154255932
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate?
The IUPAC name of ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate (CID 104701711) is ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate?
The canonical SMILES for ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate is CCOC(=O)NCC(CC(C)C)C(=O)CBr.
What is the InChIKey of ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate?
The InChIKey is BUJDUEWWYCBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-4-16-11(15)13-7-9(5-8(2)3)10(14)6-12/h8-9H,4-7H2,1-3H3,(H,13,15).
What are the key properties of ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate?
ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate has a molecular weight of 294.19 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate is sourced from PubChem (CID 104701711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).