tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate

C21H32N2O4 — CID 51257063

IUPACtert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
SMILESCCOc1ccc(C2CCCN2C(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N2O4/c1-5-26-17-12-10-16(11-13-17)18-8-7-15-23(18)19(24)9-6-14-22-20(25)27-21(2,3)4/h10-13,18H,5-9,14-15H2,1-4H3,(H,22,25)
InChIKeyXVXNSEYVBAEGRF-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate (PubChem CID 51257063) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
PubChem CID51257063
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
SMILESCCOc1ccc(C2CCCN2C(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N2O4/c1-5-26-17-12-10-16(11-13-17)18-8-7-15-23(18)19(24)9-6-14-22-20(25)27-21(2,3)4/h10-13,18H,5-9,14-15H2,1-4H3,(H,22,25)
InChIKeyXVXNSEYVBAEGRF-UHFFFAOYSA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
3-[2-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 51981248
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 78825480
4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 112795586
(2S)-2-(4-ethoxyphenyl)-N-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboxamide
CID 94030721
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate (CID 51257063) is tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate is CCOc1ccc(C2CCCN2C(=O)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is XVXNSEYVBAEGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-26-17-12-10-16(11-13-17)18-8-7-15-23(18)19(24)9-6-14-22-20(25)27-21(2,3)4/h10-13,18H,5-9,14-15H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 51257063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).