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

C27H36N2O3 — CID 162751846

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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Related Compounds

tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate
CID 162751850
tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate
CID 162751704
tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate
CID 156851815
2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline
CID 166728028
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751969
4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 169029685
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751816
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
4-ethoxy-3-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 100576325

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).