[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C23H30ClNO3 — CID 129376066

IUPAC[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H30ClNO3/c1-15(20-13-16-4-5-17(20)12-16)25-21(26)14-28-22(27)23(10-2-3-11-23)18-6-8-19(24)9-7-18/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,25,26)/t15-,16+,17+,20-/m1/s1
InChIKeyQLKRCHVENNKNSU-NHAYFPRASA-N
MW403.95 g/mol
LogP4.64
Rot. Bonds6

About [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 129376066) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID129376066
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H30ClNO3/c1-15(20-13-16-4-5-17(20)12-16)25-21(26)14-28-22(27)23(10-2-3-11-23)18-6-8-19(24)9-7-18/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,25,26)/t15-,16+,17+,20-/m1/s1
InChIKeyQLKRCHVENNKNSU-NHAYFPRASA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 129376065
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 98285332
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7041004

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 129376066) is [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is C[C@@H](NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is QLKRCHVENNKNSU-NHAYFPRASA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-15(20-13-16-4-5-17(20)12-16)25-21(26)14-28-22(27)23(10-2-3-11-23)18-6-8-19(24)9-7-18/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,25,26)/t15-,16+,17+,20-/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 403.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 129376066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).