tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate

C19H26Cl2FNO3 — CID 66688030

IUPACtert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate
SMILESCCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26Cl2FNO3/c1-5-7-19(8-6-9-23(19)17(25)26-18(2,3)4)16(24)12-10-13(20)15(21)14(22)11-12/h10-11,16,24H,5-9H2,1-4H3
InChIKeyVAKLPYPQXGKSGT-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate

tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate (PubChem CID 66688030) has the molecular formula C19H26Cl2FNO3 and a molecular weight of 406.33 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate
PubChem CID66688030
Molecular FormulaC19H26Cl2FNO3
Molecular Weight406.33 g/mol
Exact Mass405.13
IUPAC Nametert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate
SMILESCCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26Cl2FNO3/c1-5-7-19(8-6-9-23(19)17(25)26-18(2,3)4)16(24)12-10-13(20)15(21)14(22)11-12/h10-11,16,24H,5-9H2,1-4H3
InChIKeyVAKLPYPQXGKSGT-UHFFFAOYSA-N
XLogP5.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67402932
Tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67402987
Tert-butyl 3-(3-chloro-2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67404349
[2-[(3,4-Dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid
CID 58017275
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
tert-butyl (2S)-2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58580653
tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58580744
tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58580927
(3,4-Dichloro-5-fluorophenyl)-(2-propylpyrrolidin-2-yl)methanol
CID 66679081
Tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate
CID 66687462
2-[(3,4-Dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid
CID 67122966
2-[(3,4-Dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid
CID 67123045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate (CID 66688030) is tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate is CCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate?
The InChIKey is VAKLPYPQXGKSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2FNO3/c1-5-7-19(8-6-9-23(19)17(25)26-18(2,3)4)16(24)12-10-13(20)15(21)14(22)11-12/h10-11,16,24H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate?
tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate has a molecular weight of 406.33 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66688030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).