tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate

C20H35ClN2O3 — CID 156566918

IUPACtert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C1CCCCC(Cl)CCC1
InChIInChI=1S/C20H35ClN2O3/c1-14-12-23(19(25)26-20(2,3)4)13-17(14)22-18(24)15-8-5-6-10-16(21)11-7-9-15/h14-17H,5-13H2,1-4H3,(H,22,24)/t14-,15?,16?,17-/m0/s1
InChIKeyODJHBLFHIUHYOZ-OTBWCIGPSA-N
MW386.96 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 156566918) has the molecular formula C20H35ClN2O3 and a molecular weight of 386.96 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID156566918
Molecular FormulaC20H35ClN2O3
Molecular Weight386.96 g/mol
Exact Mass386.23
IUPAC Nametert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C1CCCCC(Cl)CCC1
InChIInChI=1S/C20H35ClN2O3/c1-14-12-23(19(25)26-20(2,3)4)13-17(14)22-18(24)15-8-5-6-10-16(21)11-7-9-15/h14-17H,5-13H2,1-4H3,(H,22,24)/t14-,15?,16?,17-/m0/s1
InChIKeyODJHBLFHIUHYOZ-OTBWCIGPSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 124750324
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tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
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CID 130735515
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
CID 139459619
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate (CID 156566918) is tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C1CCCCC(Cl)CCC1.
What is the InChIKey of tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is ODJHBLFHIUHYOZ-OTBWCIGPSA-N. The full InChI is InChI=1S/C20H35ClN2O3/c1-14-12-23(19(25)26-20(2,3)4)13-17(14)22-18(24)15-8-5-6-10-16(21)11-7-9-15/h14-17H,5-13H2,1-4H3,(H,22,24)/t14-,15?,16?,17-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 386.96 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156566918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).