tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C22H31NO5 — CID 142524678

IUPACtert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H31NO5/c1-22(2,3)28-21(26)23-18(19(24)13-20(23)25)14-27-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-8,16-19,24H,9-14H2,1-3H3/t16?,17?,18-,19-/m0/s1
InChIKeyCPVVDISNIOJORU-BTRQGYIVSA-N
MW389.49 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 142524678) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID142524678
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H31NO5/c1-22(2,3)28-21(26)23-18(19(24)13-20(23)25)14-27-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-8,16-19,24H,9-14H2,1-3H3/t16?,17?,18-,19-/m0/s1
InChIKeyCPVVDISNIOJORU-BTRQGYIVSA-N
XLogP3.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
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 N-[2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]carbamate
CID 154681381
methyl (3S,4S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 175701471
methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 175701479
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 165003395
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 142524678) is tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is CPVVDISNIOJORU-BTRQGYIVSA-N. The full InChI is InChI=1S/C22H31NO5/c1-22(2,3)28-21(26)23-18(19(24)13-20(23)25)14-27-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-8,16-19,24H,9-14H2,1-3H3/t16?,17?,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142524678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).