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Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate

C27H36N2O3 — CID 162751846

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)(C)C)ccc1NCc1cc(C2CC2)cc(N2CCCC2)c1
InChIInChI=1S/C27H36N2O3/c1-5-31-25-17-21(26(30)32-27(2,3)4)10-11-24(25)28-18-19-14-22(20-8-9-20)16-23(15-19)29-12-6-7-13-29/h10-11,14-17,20,28H,5-9,12-13,18H2,1-4H3
InChIKeyDZPOPCONMDHJBB-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.13
Rot. Bonds8

About Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate

Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate (PubChem CID 162751846) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate.

Molecular Properties

Compound NameTert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate
PubChem CID162751846
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nametert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)(C)C)ccc1NCc1cc(C2CC2)cc(N2CCCC2)c1
InChIInChI=1S/C27H36N2O3/c1-5-31-25-17-21(26(30)32-27(2,3)4)10-11-24(25)28-18-19-14-22(20-8-9-20)16-23(15-19)29-12-6-7-13-29/h10-11,14-17,20,28H,5-9,12-13,18H2,1-4H3
InChIKeyDZPOPCONMDHJBB-UHFFFAOYSA-N
XLogP6.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate?
The IUPAC name of Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate (CID 162751846) is tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate.
What is the SMILES notation for Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate?
The canonical SMILES for Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate is CCOc1cc(C(=O)OC(C)(C)C)ccc1NCc1cc(C2CC2)cc(N2CCCC2)c1.
What is the InChIKey of Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate?
The InChIKey is DZPOPCONMDHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-5-31-25-17-21(26(30)32-27(2,3)4)10-11-24(25)28-18-19-14-22(20-8-9-20)16-23(15-19)29-12-6-7-13-29/h10-11,14-17,20,28H,5-9,12-13,18H2,1-4H3.
What are the key properties of Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate?
Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate has a molecular weight of 436.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate is sourced from PubChem (CID 162751846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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