tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C22H33NO4 — CID 142524688

IUPACtert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H33NO4/c1-22(2,3)27-21(25)23-14-13-20(24)19(23)15-26-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,17-20,24H,9-15H2,1-3H3/t17?,18?,19-,20-/m0/s1
InChIKeyJXXNCHGNOPPKEP-GUMHCPJTSA-N
MW375.51 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 142524688) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID142524688
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H33NO4/c1-22(2,3)27-21(25)23-14-13-20(24)19(23)15-26-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,17-20,24H,9-15H2,1-3H3/t17?,18?,19-,20-/m0/s1
InChIKeyJXXNCHGNOPPKEP-GUMHCPJTSA-N
XLogP4.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 165003395
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 11035659
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 155065254

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 142524688) is tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is JXXNCHGNOPPKEP-GUMHCPJTSA-N. The full InChI is InChI=1S/C22H33NO4/c1-22(2,3)27-21(25)23-14-13-20(24)19(23)15-26-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,17-20,24H,9-15H2,1-3H3/t17?,18?,19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142524688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).