ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate

C19H23BrN2O4 — CID 134841404

IUPACethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@H]1[C@@H](c2ccc(Br)cc2)C=CC12CC2
InChIInChI=1S/C19H23BrN2O4/c1-3-25-17(23)21-22(18(24)26-4-2)16-15(9-10-19(16)11-12-19)13-5-7-14(20)8-6-13/h5-10,15-16H,3-4,11-12H2,1-2H3,(H,21,23)/t15-,16-/m1/s1
InChIKeySNGXHRSJJROECC-HZPDHXFCSA-N
MW423.31 g/mol
LogP4.37
Rot. Bonds4

About ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate

ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 134841404) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate
PubChem CID134841404
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Nameethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@@H]1[C@@H](c2ccc(Br)cc2)C=CC12CC2
InChIInChI=1S/C19H23BrN2O4/c1-3-25-17(23)21-22(18(24)26-4-2)16-15(9-10-19(16)11-12-19)13-5-7-14(20)8-6-13/h5-10,15-16H,3-4,11-12H2,1-2H3,(H,21,23)/t15-,16-/m1/s1
InChIKeySNGXHRSJJROECC-HZPDHXFCSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[(1S)-2-(2-methoxyphenyl)cyclopent-3-en-1-yl]carbamate
CID 101427492
ethyl N-(4-bromophenyl)-N-methylcarbamate
CID 131862849
ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391
ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
CID 174355320
ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
CID 102141299
ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
CID 71758606
ethyl (2E)-2-[(3R)-3-(4-bromophenyl)cyclopentylidene]acetate
CID 59464091
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2328148
ethyl N-[4-[(4-bromophenyl)methylamino]phenyl]carbamate
CID 43703857
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate (CID 134841404) is ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)[C@@H]1[C@@H](c2ccc(Br)cc2)C=CC12CC2.
What is the InChIKey of ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is SNGXHRSJJROECC-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-3-25-17(23)21-22(18(24)26-4-2)16-15(9-10-19(16)11-12-19)13-5-7-14(20)8-6-13/h5-10,15-16H,3-4,11-12H2,1-2H3,(H,21,23)/t15-,16-/m1/s1.
What are the key properties of ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate?
ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 423.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 134841404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).