(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C19H26N2O4 — CID 67388834

IUPAC(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1ccc(N2C[C@@]3(C(C)(C)C)C[C@H]2CN3C(=O)O)cc1
InChIInChI=1S/C19H26N2O4/c1-5-25-16(22)13-6-8-14(9-7-13)20-12-19(18(2,3)4)10-15(20)11-21(19)17(23)24/h6-9,15H,5,10-12H2,1-4H3,(H,23,24)/t15-,19+/m0/s1
InChIKeyKDGNYADZFLGKEI-HNAYVOBHSA-N
MW346.43 g/mol
LogP3.22
Rot. Bonds3

About (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67388834) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67388834
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1ccc(N2C[C@@]3(C(C)(C)C)C[C@H]2CN3C(=O)O)cc1
InChIInChI=1S/C19H26N2O4/c1-5-25-16(22)13-6-8-14(9-7-13)20-12-19(18(2,3)4)10-15(20)11-21(19)17(23)24/h6-9,15H,5,10-12H2,1-4H3,(H,23,24)/t15-,19+/m0/s1
InChIKeyKDGNYADZFLGKEI-HNAYVOBHSA-N
XLogP3.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate
CID 67388817
ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 70672819
ethyl 4-[3-(adamantane-1-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]benzoate
CID 57474978
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
ethyl 4-[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
CID 25125118
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67388834) is (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1ccc(N2C[C@@]3(C(C)(C)C)C[C@H]2CN3C(=O)O)cc1.
What is the InChIKey of (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KDGNYADZFLGKEI-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-25-16(22)13-6-8-14(9-7-13)20-12-19(18(2,3)4)10-15(20)11-21(19)17(23)24/h6-9,15H,5,10-12H2,1-4H3,(H,23,24)/t15-,19+/m0/s1.
What are the key properties of (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67388834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).