tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate

C29H40N2O5 — CID 88581864

IUPACtert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate
SMILESCCCCOc1cc(C2CCCN2C(=O)OC(C)(C)C)c(N(C)C)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C29H40N2O5/c1-8-9-18-34-24-19-22(23-16-13-17-31(23)28(33)36-29(3,4)5)26(30(6)7)20(2)25(24)27(32)35-21-14-11-10-12-15-21/h10-12,14-15,19,23H,8-9,13,16-18H2,1-7H3
InChIKeyPUXDAWPBWKUVJG-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.53
Rot. Bonds8

About tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate (PubChem CID 88581864) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate
PubChem CID88581864
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Nametert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate
SMILESCCCCOc1cc(C2CCCN2C(=O)OC(C)(C)C)c(N(C)C)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C29H40N2O5/c1-8-9-18-34-24-19-22(23-16-13-17-31(23)28(33)36-29(3,4)5)26(30(6)7)20(2)25(24)27(32)35-21-14-11-10-12-15-21/h10-12,14-15,19,23H,8-9,13,16-18H2,1-7H3
InChIKeyPUXDAWPBWKUVJG-UHFFFAOYSA-N
XLogP6.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 167335852
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
CID 134955481
phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
CID 88581960
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate
CID 167336015
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate (CID 88581864) is tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate is CCCCOc1cc(C2CCCN2C(=O)OC(C)(C)C)c(N(C)C)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate?
The InChIKey is PUXDAWPBWKUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-8-9-18-34-24-19-22(23-16-13-17-31(23)28(33)36-29(3,4)5)26(30(6)7)20(2)25(24)27(32)35-21-14-11-10-12-15-21/h10-12,14-15,19,23H,8-9,13,16-18H2,1-7H3.
What are the key properties of tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88581864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).