tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate

C20H30ClNO3 — CID 68713595

IUPACtert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
SMILESCCC[C@](O)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30ClNO3/c1-5-11-20(24,15-8-6-10-17(21)13-15)16-9-7-12-22(14-16)18(23)25-19(2,3)4/h6,8,10,13,16,24H,5,7,9,11-12,14H2,1-4H3/t16?,20-/m0/s1
InChIKeyMCRFAFRRSKQOHB-FZCLLLDFSA-N
MW367.92 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate

tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate (PubChem CID 68713595) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
PubChem CID68713595
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Nametert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
SMILESCCC[C@](O)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30ClNO3/c1-5-11-20(24,15-8-6-10-17(21)13-15)16-9-7-12-22(14-16)18(23)25-19(2,3)4/h6,8,10,13,16,24H,5,7,9,11-12,14H2,1-4H3/t16?,20-/m0/s1
InChIKeyMCRFAFRRSKQOHB-FZCLLLDFSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
CID 59201550
tert-butyl (3R)-3-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 59201612
tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 72529700
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 158501411
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 59411496
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67193596
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate (CID 68713595) is tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate is CCC[C@](O)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
The InChIKey is MCRFAFRRSKQOHB-FZCLLLDFSA-N. The full InChI is InChI=1S/C20H30ClNO3/c1-5-11-20(24,15-8-6-10-17(21)13-15)16-9-7-12-22(14-16)18(23)25-19(2,3)4/h6,8,10,13,16,24H,5,7,9,11-12,14H2,1-4H3/t16?,20-/m0/s1.
What are the key properties of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate has a molecular weight of 367.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 68713595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).