ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate

C16H27NO3 — CID 60660753

IUPACethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
SMILESCCOC(=O)CCC(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H27NO3/c1-5-20-14(19)7-6-13(18)17-12-10-11-8-9-16(12,4)15(11,2)3/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyKZQVENHTGRRNPY-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds5

About ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate

ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate (PubChem CID 60660753) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
PubChem CID60660753
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
SMILESCCOC(=O)CCC(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H27NO3/c1-5-20-14(19)7-6-13(18)17-12-10-11-8-9-16(12,4)15(11,2)3/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyKZQVENHTGRRNPY-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate with MolForge

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Related Compounds

ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 98076218
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoic acid
CID 906419
4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 40569957
N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide
CID 50936438
dimethyl-[3-oxo-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propyl]azanium
CID 23350702
dimethyl-[3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propyl]azanium
CID 7376088
2-amino-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide;hydrochloride
CID 119264698
3-(dimethylamino)-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 917528
3-propan-2-yloxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 71942366
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
2-bromo-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 102074730
3-(propan-2-ylamino)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 60853984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate (CID 60660753) is ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate is CCOC(=O)CCC(=O)NC1CC2CCC1(C)C2(C)C.
What is the InChIKey of ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate?
The InChIKey is KZQVENHTGRRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-20-14(19)7-6-13(18)17-12-10-11-8-9-16(12,4)15(11,2)3/h11-12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate?
ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate has a molecular weight of 281.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate is sourced from PubChem (CID 60660753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).