ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate

C14H21NO3 — CID 95358495

IUPACethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H21NO3/c1-2-18-13(16)4-3-7-15-14(17)12-9-10-5-6-11(12)8-10/h5-6,10-12H,2-4,7-9H2,1H3,(H,15,17)/t10-,11+,12+/m1/s1
InChIKeyUXQBMGVWUJYSBI-WOPDTQHZSA-N
MW251.33 g/mol
LogP1.66
Rot. Bonds6

About ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate

ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate (PubChem CID 95358495) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
PubChem CID95358495
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H21NO3/c1-2-18-13(16)4-3-7-15-14(17)12-9-10-5-6-11(12)8-10/h5-6,10-12H,2-4,7-9H2,1H3,(H,15,17)/t10-,11+,12+/m1/s1
InChIKeyUXQBMGVWUJYSBI-WOPDTQHZSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
ethyl N-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)carbamate
CID 69413052
N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103758684
4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134168457
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
ethyl 4-[(2,2-dimethylcyclopropanecarbonyl)amino]butanoate
CID 103837341
methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
CID 103491118
N-(4-dimethylphosphanyl-4-methylphosphanylbutyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167178973
ethyl 4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119290932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate (CID 95358495) is ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate?
The InChIKey is UXQBMGVWUJYSBI-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-18-13(16)4-3-7-15-14(17)12-9-10-5-6-11(12)8-10/h5-6,10-12H,2-4,7-9H2,1H3,(H,15,17)/t10-,11+,12+/m1/s1.
What are the key properties of ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate?
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 95358495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).