tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate

C16H29NO3 — CID 66892173

IUPACtert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](O)C2CCCCC2)C1
InChIInChI=1S/C16H29NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h12-14,18H,4-11H2,1-3H3/t13?,14-/m0/s1
InChIKeyLVGHRZJCKQMCJR-KZUDCZAMSA-N
MW283.41 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 66892173) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
PubChem CID66892173
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](O)C2CCCCC2)C1
InChIInChI=1S/C16H29NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h12-14,18H,4-11H2,1-3H3/t13?,14-/m0/s1
InChIKeyLVGHRZJCKQMCJR-KZUDCZAMSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl 3-[hydroxy(piperidin-4-yl)methyl]azetidine-1-carboxylate
CID 155895775
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate (CID 66892173) is tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](O)C2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LVGHRZJCKQMCJR-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H29NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h12-14,18H,4-11H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66892173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).