tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate

C19H33NO3 — CID 91276601

IUPACtert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(CC3CC3)CCC(O)CC2)C1
InChIInChI=1S/C19H33NO3/c1-18(2,3)23-17(22)20-11-8-15(13-20)19(12-14-4-5-14)9-6-16(21)7-10-19/h14-16,21H,4-13H2,1-3H3
InChIKeyQSSUKKTZZNLQCD-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 91276601) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate
PubChem CID91276601
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(CC3CC3)CCC(O)CC2)C1
InChIInChI=1S/C19H33NO3/c1-18(2,3)23-17(22)20-11-8-15(13-20)19(12-14-4-5-14)9-6-16(21)7-10-19/h14-16,21H,4-13H2,1-3H3
InChIKeyQSSUKKTZZNLQCD-UHFFFAOYSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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 4-cyclohexyl-4-[2-(1-hydroxycyclopropyl)ethyl]piperidine-1-carboxylate
CID 58602479
tert-butyl (3S)-3-[cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892088
tert-butyl 3-[(R)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892090
(S)-3-((S)-cyclohexylhydroxymethyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892172
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
Tert-butyl 3-(2-hydroxyethyl)-4-(4-hydroxyheptan-3-yl)pyrrolidine-1-carboxylate
CID 68210692
Tert-butyl 3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 68836293
Tert-butyl 4-cyclohexyl-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylate
CID 69807992
tert-butyl N-ethyl-N-[3-[2-(2-hydroxyethyl)cyclopropyl]butyl]carbamate
CID 70791754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate (CID 91276601) is tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2(CC3CC3)CCC(O)CC2)C1.
What is the InChIKey of tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is QSSUKKTZZNLQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-18(2,3)23-17(22)20-11-8-15(13-20)19(12-14-4-5-14)9-6-16(21)7-10-19/h14-16,21H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91276601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).