ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C19H30ClN3O2 — CID 146042472

IUPACethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCc1nc(Cl)c(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)OCC)C3)[nH]1
InChIInChI=1S/C19H30ClN3O2/c1-4-7-8-16-21-14(17(20)22-16)12-23-13-9-10-15(23)19(5-2,11-13)18(24)25-6-3/h13,15H,4-12H2,1-3H3,(H,21,22)/t13-,15+,19+/m0/s1
InChIKeyXRGVVGPBXDPQKP-ZBQZNYHESA-N
MW367.92 g/mol
LogP4.10
Rot. Bonds8

About ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146042472) has the molecular formula C19H30ClN3O2 and a molecular weight of 367.92 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146042472
Molecular FormulaC19H30ClN3O2
Molecular Weight367.92 g/mol
Exact Mass367.20
IUPAC Nameethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCc1nc(Cl)c(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)OCC)C3)[nH]1
InChIInChI=1S/C19H30ClN3O2/c1-4-7-8-16-21-14(17(20)22-16)12-23-13-9-10-15(23)19(5-2,11-13)18(24)25-6-3/h13,15H,4-12H2,1-3H3,(H,21,22)/t13-,15+,19+/m0/s1
InChIKeyXRGVVGPBXDPQKP-ZBQZNYHESA-N
XLogP4.10
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl rel-(1R,2R,4S)-7-[(2-butyl-1H-imidazol-4-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040266
{rel-(1R,2R,4S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]hept-2-yl}methanol
CID 146042014
ethyl rel-(1R,2R,4S)-2-ethyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046426

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146042472) is ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCCCc1nc(Cl)c(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)OCC)C3)[nH]1.
What is the InChIKey of ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XRGVVGPBXDPQKP-ZBQZNYHESA-N. The full InChI is InChI=1S/C19H30ClN3O2/c1-4-7-8-16-21-14(17(20)22-16)12-23-13-9-10-15(23)19(5-2,11-13)18(24)25-6-3/h13,15H,4-12H2,1-3H3,(H,21,22)/t13-,15+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 367.92 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146042472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).