tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate

C22H26ClNO3 — CID 130283776

IUPACtert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)CC[C@H]1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClNO3/c1-22(2,3)27-21(26)24-19(11-12-20(24)25)13-15-7-9-16(10-8-15)17-5-4-6-18(23)14-17/h4-10,14,19-20,25H,11-13H2,1-3H3/t19-,20?/m0/s1
InChIKeyFKVNIIWMFIINNX-XJDOXCRVSA-N
MW387.91 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate (PubChem CID 130283776) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate
PubChem CID130283776
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Nametert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)CC[C@H]1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClNO3/c1-22(2,3)27-21(26)24-19(11-12-20(24)25)13-15-7-9-16(10-8-15)17-5-4-6-18(23)14-17/h4-10,14,19-20,25H,11-13H2,1-3H3/t19-,20?/m0/s1
InChIKeyFKVNIIWMFIINNX-XJDOXCRVSA-N
XLogP5.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate (CID 130283776) is tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(O)CC[C@H]1Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FKVNIIWMFIINNX-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-22(2,3)27-21(26)24-19(11-12-20(24)25)13-15-7-9-16(10-8-15)17-5-4-6-18(23)14-17/h4-10,14,19-20,25H,11-13H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 130283776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).