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

C14H22NO3- — CID 40569957

IUPAC4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)CCC(=O)[O-])C2
InChIInChI=1S/C14H23NO3/c1-13(2)9-6-7-14(13,3)10(8-9)15-11(16)4-5-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t9-,10-,14+/m0/s1
InChIKeyLORGYLUHSAMZCG-PKFCDNJMSA-M
MW252.33 g/mol
LogP0.85
Rot. Bonds4

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

4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate (PubChem CID 40569957) has the molecular formula C14H22NO3- and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate.

Molecular Properties

Compound Name4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
PubChem CID40569957
Molecular FormulaC14H22NO3-
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)CCC(=O)[O-])C2
InChIInChI=1S/C14H23NO3/c1-13(2)9-6-7-14(13,3)10(8-9)15-11(16)4-5-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t9-,10-,14+/m0/s1
InChIKeyLORGYLUHSAMZCG-PKFCDNJMSA-M
XLogP0.85
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoic acid
CID 906419
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
3-(dimethylamino)-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 917528
ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
CID 60660753
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
2-amino-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide;hydrochloride
CID 119264698
3-propan-2-yloxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 71942366
2,2-dimethyl-N-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]propanamide
CID 134018229
N-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]cyclopentanecarboxamide
CID 47029745
3-morpholin-4-yl-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 6347575

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
The IUPAC name of 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate (CID 40569957) is 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate.
What is the SMILES notation for 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
The canonical SMILES for 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate is CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)CCC(=O)[O-])C2.
What is the InChIKey of 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
The InChIKey is LORGYLUHSAMZCG-PKFCDNJMSA-M. The full InChI is InChI=1S/C14H23NO3/c1-13(2)9-6-7-14(13,3)10(8-9)15-11(16)4-5-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t9-,10-,14+/m0/s1.
What are the key properties of 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate has a molecular weight of 252.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate is sourced from PubChem (CID 40569957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).