tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate

C16H29NO3 — CID 115537264

IUPACtert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate
SMILESCOC1CCCC(N2CCC[C@H]2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3/c1-16(2,3)20-15(18)14-9-6-10-17(14)12-7-5-8-13(11-12)19-4/h12-14H,5-11H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyFOJUODQZNMTSGN-RUXDESIVSA-N
MW283.41 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate (PubChem CID 115537264) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate
PubChem CID115537264
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate
SMILESCOC1CCCC(N2CCC[C@H]2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3/c1-16(2,3)20-15(18)14-9-6-10-17(14)12-7-5-8-13(11-12)19-4/h12-14H,5-11H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyFOJUODQZNMTSGN-RUXDESIVSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methoxycyclohexyl)piperidine-2-carboxylate
CID 113330914
tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537275
1-(3-methoxycyclohexyl)-3-methylpiperidine-2-carboxylic acid
CID 107072534
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (2R)-1-(2-ethylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537695
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl (2S)-1-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 107358215
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2R)-1-(2-oxooxolan-3-yl)pyrrolidine-2-carboxylate
CID 115537683
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate (CID 115537264) is tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate is COC1CCCC(N2CCC[C@H]2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate?
The InChIKey is FOJUODQZNMTSGN-RUXDESIVSA-N. The full InChI is InChI=1S/C16H29NO3/c1-16(2,3)20-15(18)14-9-6-10-17(14)12-7-5-8-13(11-12)19-4/h12-14H,5-11H2,1-4H3/t12?,13?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-methoxycyclohexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).