tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate

C25H40N2O6 — CID 142074579

IUPACtert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
SMILESCNC(=O)OC(C)(C)C.COC(=O)N1CC(C)C(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C19H27NO4.C6H13NO2/c1-13-11-20(19(21)23-3)12-16(13)14-8-9-17(22-2)18(10-14)24-15-6-4-5-7-15;1-6(2,3)9-5(8)7-4/h8-10,13,15-16H,4-7,11-12H2,1-3H3;1-4H3,(H,7,8)
InChIKeyOARAGEJDHHGOBP-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 142074579) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID142074579
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Nametert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
SMILESCNC(=O)OC(C)(C)C.COC(=O)N1CC(C)C(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C19H27NO4.C6H13NO2/c1-13-11-20(19(21)23-3)12-16(13)14-8-9-17(22-2)18(10-14)24-15-6-4-5-7-15;1-6(2,3)9-5(8)7-4/h8-10,13,15-16H,4-7,11-12H2,1-3H3;1-4H3,(H,7,8)
InChIKeyOARAGEJDHHGOBP-UHFFFAOYSA-N
XLogP4.96
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 54485183
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
CID 142074559
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 22915275
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 70096559
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)cyclopropyl]propan-2-ol
CID 70070788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate (CID 142074579) is tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate is CNC(=O)OC(C)(C)C.COC(=O)N1CC(C)C(c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is OARAGEJDHHGOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4.C6H13NO2/c1-13-11-20(19(21)23-3)12-16(13)14-8-9-17(22-2)18(10-14)24-15-6-4-5-7-15;1-6(2,3)9-5(8)7-4/h8-10,13,15-16H,4-7,11-12H2,1-3H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142074579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).