tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate

C16H29NO3 — CID 149074072

IUPACtert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2(C)CCC(O)CC2)C1
InChIInChI=1S/C16H29NO3/c1-15(2,3)20-14(19)17-10-7-12(11-17)16(4)8-5-13(18)6-9-16/h12-13,18H,5-11H2,1-4H3/t12-,13?,16?/m1/s1
InChIKeyQONYRZGHFGIMDC-VEAWUBTESA-N
MW283.41 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 149074072) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID149074072
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2(C)CCC(O)CC2)C1
InChIInChI=1S/C16H29NO3/c1-15(2,3)20-14(19)17-10-7-12(11-17)16(4)8-5-13(18)6-9-16/h12-13,18H,5-11H2,1-4H3/t12-,13?,16?/m1/s1
InChIKeyQONYRZGHFGIMDC-VEAWUBTESA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
(R)-3-[(S)-(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892198
tert-butyl (3R)-3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892199
tert-butyl 3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892200
tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 123927447
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-(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-(4-hydroxybutyl)pyrrolidine-1-carboxylate
CID 58756781
tert-butyl (3S)-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate
CID 66734176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate (CID 149074072) is tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C2(C)CCC(O)CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is QONYRZGHFGIMDC-VEAWUBTESA-N. The full InChI is InChI=1S/C16H29NO3/c1-15(2,3)20-14(19)17-10-7-12(11-17)16(4)8-5-13(18)6-9-16/h12-13,18H,5-11H2,1-4H3/t12-,13?,16?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 149074072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).