tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate

C18H33NO3 — CID 91532503

IUPACtert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)C1(C2CCN(C(=O)OC(C)(C)C)C2)CCC(O)CC1
InChIInChI=1S/C18H33NO3/c1-13(2)18(9-6-15(20)7-10-18)14-8-11-19(12-14)16(21)22-17(3,4)5/h13-15,20H,6-12H2,1-5H3
InChIKeyKIVYGPLRSDNVSM-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 91532503) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID91532503
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)C1(C2CCN(C(=O)OC(C)(C)C)C2)CCC(O)CC1
InChIInChI=1S/C18H33NO3/c1-13(2)18(9-6-15(20)7-10-18)14-8-11-19(12-14)16(21)22-17(3,4)5/h13-15,20H,6-12H2,1-5H3
InChIKeyKIVYGPLRSDNVSM-UHFFFAOYSA-N
XLogP3.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
CID 139114533
Tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 11000987
Tert-butyl 4-cyclohexyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 21018689
Tert-butyl 4-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 22417130
(3S*,4S*)-3-Cyclohexylmethyl-4-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57900572
(S)-3-((R)-cyclohexylhydroxymethyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 58104612
Tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58695788
tert-butyl N-[2-[4-(4-hydroxybutyl)cyclohexyl]ethyl]-N-methylcarbamate
CID 60056076
tert-butyl (3S)-3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
CID 66734239
Tert-butyl 3-(4-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
CID 66734437
tert-butyl (3S)-3-[cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892088
tert-butyl 3-[(R)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate (CID 91532503) is tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate is CC(C)C1(C2CCN(C(=O)OC(C)(C)C)C2)CCC(O)CC1.
What is the InChIKey of tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is KIVYGPLRSDNVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-13(2)18(9-6-15(20)7-10-18)14-8-11-19(12-14)16(21)22-17(3,4)5/h13-15,20H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91532503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).