ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate

C11H19BrN2O3 — CID 107904566

IUPACethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)C(C)Br)C1
InChIInChI=1S/C11H19BrN2O3/c1-3-17-11(16)13-9-5-4-6-14(7-9)10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,16)
InChIKeyOJZMQKUOIOPPDM-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.51
Rot. Bonds3

About ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate

ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate (PubChem CID 107904566) has the molecular formula C11H19BrN2O3 and a molecular weight of 307.19 g/mol. Its IUPAC name is ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate
PubChem CID107904566
Molecular FormulaC11H19BrN2O3
Molecular Weight307.19 g/mol
Exact Mass306.06
IUPAC Nameethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)C(C)Br)C1
InChIInChI=1S/C11H19BrN2O3/c1-3-17-11(16)13-9-5-4-6-14(7-9)10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,16)
InChIKeyOJZMQKUOIOPPDM-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1-(2-chloropropanoyl)piperidin-3-yl]carbamate
CID 54876025
ethyl N-[1-(2-amino-4-methylpentanoyl)piperidin-3-yl]carbamate
CID 60962778
ethyl N-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]carbamate
CID 54873299
ethyl N-[1-(5-aminohexanoyl)piperidin-3-yl]carbamate
CID 82851351
ethyl N-[1-(3-aminopropanoyl)piperidin-3-yl]carbamate
CID 54873265
ethyl N-[1-(3-amino-2,2,3-trimethylbutanoyl)piperidin-3-yl]carbamate
CID 65269908
ethyl N-[1-[2-(2-aminoethoxy)acetyl]piperidin-3-yl]carbamate
CID 79473770
ethyl N-[1-(2-aminocyclopentanecarbonyl)piperidin-3-yl]carbamate
CID 64822043
2,2,2-trifluoroethyl 3-(ethoxycarbonylamino)piperidine-1-carboxylate
CID 61066497
ethyl N-[1-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperidin-3-yl]carbamate
CID 115949885
ethyl N-[1-(4-methylpiperidine-4-carbonyl)piperidin-3-yl]carbamate
CID 63121976
ethyl N-[(3R)-1-[(2R)-oxolane-2-carbonyl]piperidin-3-yl]carbamate
CID 94183634

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate (CID 107904566) is ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(C(=O)C(C)Br)C1.
What is the InChIKey of ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate?
The InChIKey is OJZMQKUOIOPPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3/c1-3-17-11(16)13-9-5-4-6-14(7-9)10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,16).
What are the key properties of ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate?
ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate has a molecular weight of 307.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(2-bromopropanoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 107904566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).