tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate

C16H27NO3 — CID 107093063

IUPACtert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C2=CCCCC2)C1
InChIInChI=1S/C16H27NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h7,13-14,18H,4-6,8-11H2,1-3H3
InChIKeyGTVZSYBCZBHOCY-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 107093063) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
PubChem CID107093063
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C2=CCCCC2)C1
InChIInChI=1S/C16H27NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h7,13-14,18H,4-6,8-11H2,1-3H3
InChIKeyGTVZSYBCZBHOCY-UHFFFAOYSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-(cyclooctene-1-carbonyl)pyrrolidine-1-carboxylate
CID 107092130
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate (CID 107093063) is tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)C2=CCCCC2)C1.
What is the InChIKey of tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GTVZSYBCZBHOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h7,13-14,18H,4-6,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclohexen-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107093063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).