2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid

C16H28N2O3 — CID 62822672

IUPAC2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)NC(C)C1CC2CCC1C2)C(C)(C)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-5-18(16(3,4)14(19)20)15(21)17-10(2)13-9-11-6-7-12(13)8-11/h10-13H,5-9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeySHYQJXXLFPBZCR-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds5

About 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62822672) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62822672
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)NC(C)C1CC2CCC1C2)C(C)(C)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-5-18(16(3,4)14(19)20)15(21)17-10(2)13-9-11-6-7-12(13)8-11/h10-13H,5-9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeySHYQJXXLFPBZCR-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822670
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-hydroxy-3-methoxy-2-methylpropanamide
CID 129378857
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98337286
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid (CID 62822672) is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)NC(C)C1CC2CCC1C2)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is SHYQJXXLFPBZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-18(16(3,4)14(19)20)15(21)17-10(2)13-9-11-6-7-12(13)8-11/h10-13H,5-9H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62822672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).