(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H28N2O4 — CID 146045305

IUPAC(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCN1CCCCCC1=O
InChIInChI=1S/C18H28N2O4/c1-2-18(17(23)24)12-13-7-8-14(18)20(13)16(22)9-11-19-10-5-3-4-6-15(19)21/h13-14H,2-12H2,1H3,(H,23,24)/t13-,14+,18+/m0/s1
InChIKeyLYBGWNFDARRPTD-PMUMKWKESA-N
MW336.43 g/mol
LogP2.02
Rot. Bonds5

About (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146045305) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146045305
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCN1CCCCCC1=O
InChIInChI=1S/C18H28N2O4/c1-2-18(17(23)24)12-13-7-8-14(18)20(13)16(22)9-11-19-10-5-3-4-6-15(19)21/h13-14H,2-12H2,1H3,(H,23,24)/t13-,14+,18+/m0/s1
InChIKeyLYBGWNFDARRPTD-PMUMKWKESA-N
XLogP2.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 86283490
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
CID 56752959
1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
CID 95211859
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
2-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842030
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one
CID 110126237

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146045305) is (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)CCN1CCCCCC1=O.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LYBGWNFDARRPTD-PMUMKWKESA-N. The full InChI is InChI=1S/C18H28N2O4/c1-2-18(17(23)24)12-13-7-8-14(18)20(13)16(22)9-11-19-10-5-3-4-6-15(19)21/h13-14H,2-12H2,1H3,(H,23,24)/t13-,14+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[3-(2-oxoazepan-1-yl)propanoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146045305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).