ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate

C21H35N3O5S — CID 42197048

IUPACethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC
InChIInChI=1S/C21H35N3O5S/c1-3-29-20(25)19-11-6-7-12-23(19)16-17-15-22-21(24(17)13-8-14-28-2)30(26,27)18-9-4-5-10-18/h15,18-19H,3-14,16H2,1-2H3/t19-/m0/s1
InChIKeyKWONNBIKNRPDLW-IBGZPJMESA-N
MW441.59 g/mol
LogP2.55
Rot. Bonds10

About ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate

ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate (PubChem CID 42197048) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate
PubChem CID42197048
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Nameethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC
InChIInChI=1S/C21H35N3O5S/c1-3-29-20(25)19-11-6-7-12-23(19)16-17-15-22-21(24(17)13-8-14-28-2)30(26,27)18-9-4-5-10-18/h15,18-19H,3-14,16H2,1-2H3/t19-/m0/s1
InChIKeyKWONNBIKNRPDLW-IBGZPJMESA-N
XLogP2.55
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-2-carboxylate
CID 115539286
ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 113222665
ethyl 1-[(6-hydrazinyl-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 62245302
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylate
CID 112550209
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 64778071
N,N-diethyl-1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidin-3-amine
CID 45191314
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate (CID 42197048) is ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC.
What is the InChIKey of ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate?
The InChIKey is KWONNBIKNRPDLW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-3-29-20(25)19-11-6-7-12-23(19)16-17-15-22-21(24(17)13-8-14-28-2)30(26,27)18-9-4-5-10-18/h15,18-19H,3-14,16H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate?
ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 42197048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).