tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C25H35N3O5 — CID 56513294

IUPACtert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOc1ccc(CNC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C25H35N3O5/c1-6-32-21-10-9-18(16-22(21)31-5)17-26-23(29)20-8-7-13-28(20)19-11-14-27(15-12-19)24(30)33-25(2,3)4/h7-10,13,16,19H,6,11-12,14-15,17H2,1-5H3,(H,26,29)
InChIKeyPNIXIJIAOKHPBL-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56513294) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56513294
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOc1ccc(CNC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C25H35N3O5/c1-6-32-21-10-9-18(16-22(21)31-5)17-26-23(29)20-8-7-13-28(20)19-11-14-27(15-12-19)24(30)33-25(2,3)4/h7-10,13,16,19H,6,11-12,14-15,17H2,1-5H3,(H,26,29)
InChIKeyPNIXIJIAOKHPBL-UHFFFAOYSA-N
XLogP4.40
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56538766
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56580198
tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 56580959
tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466004
tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56539191
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 46470684
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55660795
tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56514391
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1-(1-methylpiperidin-4-yl)imidazole-4-carboxamide
CID 53181549
tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate
CID 71848226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56513294) is tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is CCOc1ccc(CNC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is PNIXIJIAOKHPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-6-32-21-10-9-18(16-22(21)31-5)17-26-23(29)20-8-7-13-28(20)19-11-14-27(15-12-19)24(30)33-25(2,3)4/h7-10,13,16,19H,6,11-12,14-15,17H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56513294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).