tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate

C20H29ClN2O4 — CID 58451049

IUPACtert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H29ClN2O4/c1-19(2,3)27-18(25)23-12-16(17(24)13-23)22-10-8-20(26,9-11-22)14-4-6-15(21)7-5-14/h4-7,16-17,24,26H,8-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyPGVWSPBOVAMNIZ-IRXDYDNUSA-N
MW396.92 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58451049) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58451049
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Nametert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H29ClN2O4/c1-19(2,3)27-18(25)23-12-16(17(24)13-23)22-10-8-20(26,9-11-22)14-4-6-15(21)7-5-14/h4-7,16-17,24,26H,8-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyPGVWSPBOVAMNIZ-IRXDYDNUSA-N
XLogP2.60
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 124561978
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CID 158666162
tert-butyl (3R,4R)-3-(3-fluoroazetidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
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tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
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CID 142698791
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 58451049) is tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is PGVWSPBOVAMNIZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-19(2,3)27-18(25)23-12-16(17(24)13-23)22-10-8-20(26,9-11-22)14-4-6-15(21)7-5-14/h4-7,16-17,24,26H,8-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).