tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H30N2O5 — CID 156595432

IUPACtert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CCCN2C(=O)[C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)23-13-15(24)12-18(23)19(25)22-11-5-6-17(22)14-7-9-16(27-4)10-8-14/h7-10,15,17-18,24H,5-6,11-13H2,1-4H3/t15-,17?,18-/m1/s1
InChIKeyKEXKZZSHCPPTLW-NEBWYHTOSA-N
MW390.48 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 156595432) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID156595432
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CCCN2C(=O)[C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)23-13-15(24)12-18(23)19(25)22-11-5-6-17(22)14-7-9-16(27-4)10-8-14/h7-10,15,17-18,24H,5-6,11-13H2,1-4H3/t15-,17?,18-/m1/s1
InChIKeyKEXKZZSHCPPTLW-NEBWYHTOSA-N
XLogP2.73
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
5-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 124687464
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 156595432) is tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc(C2CCCN2C(=O)[C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is KEXKZZSHCPPTLW-NEBWYHTOSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)23-13-15(24)12-18(23)19(25)22-11-5-6-17(22)14-7-9-16(27-4)10-8-14/h7-10,15,17-18,24H,5-6,11-13H2,1-4H3/t15-,17?,18-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156595432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).