ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate

C14H19BrN2O3 — CID 60932946

IUPACethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C14H19BrN2O3/c1-2-20-14(19)9-3-5-11(6-4-9)17-13(18)12-7-10(15)8-16-12/h7-9,11,16H,2-6H2,1H3,(H,17,18)
InChIKeyXXGWGZRULZCNAX-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.63
Rot. Bonds4

About ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate

ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 60932946) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID60932946
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nameethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C14H19BrN2O3/c1-2-20-14(19)9-3-5-11(6-4-9)17-13(18)12-7-10(15)8-16-12/h7-9,11,16H,2-6H2,1H3,(H,17,18)
InChIKeyXXGWGZRULZCNAX-UHFFFAOYSA-N
XLogP2.63
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 60932820
4-bromo-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 47150973
ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 60932818
ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 55406560
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
4-bromo-N-[2-(cyclopropylcarbamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 34284736
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
ethyl 4-[(6-chloropyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 62235259
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 60932946) is ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)c2cc(Br)c[nH]2)CC1.
What is the InChIKey of ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is XXGWGZRULZCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-20-14(19)9-3-5-11(6-4-9)17-13(18)12-7-10(15)8-16-12/h7-9,11,16H,2-6H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60932946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).