N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

C27H39Cl2N3O3 — CID 130191196

IUPACN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
SMILESCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)C(C)(C)Oc1ccc(C3CC3(Cl)Cl)cc1)C2
InChIInChI=1S/C27H39Cl2N3O3/c1-25(2,3)31-23(33)16-32-19-8-9-20(32)13-17(12-19)15-30-24(34)26(4,5)35-21-10-6-18(7-11-21)22-14-27(22,28)29/h6-7,10-11,17,19-20,22H,8-9,12-16H2,1-5H3,(H,30,34)(H,31,33)/t17?,19-,20+,22?
InChIKeyRBAMROIICIRXDX-HGBKABEASA-N
MW524.53 g/mol
LogP4.78
Rot. Bonds8

About N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide (PubChem CID 130191196) has the molecular formula C27H39Cl2N3O3 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
PubChem CID130191196
Molecular FormulaC27H39Cl2N3O3
Molecular Weight524.53 g/mol
Exact Mass523.24
IUPAC NameN-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
SMILESCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)C(C)(C)Oc1ccc(C3CC3(Cl)Cl)cc1)C2
InChIInChI=1S/C27H39Cl2N3O3/c1-25(2,3)31-23(33)16-32-19-8-9-20(32)13-17(12-19)15-30-24(34)26(4,5)35-21-10-6-18(7-11-21)22-14-27(22,28)29/h6-7,10-11,17,19-20,22H,8-9,12-16H2,1-5H3,(H,30,34)(H,31,33)/t17?,19-,20+,22?
InChIKeyRBAMROIICIRXDX-HGBKABEASA-N
XLogP4.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The IUPAC name of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide (CID 130191196) is N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide.
What is the SMILES notation for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The canonical SMILES for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide is CC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)C(C)(C)Oc1ccc(C3CC3(Cl)Cl)cc1)C2.
What is the InChIKey of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
The InChIKey is RBAMROIICIRXDX-HGBKABEASA-N. The full InChI is InChI=1S/C27H39Cl2N3O3/c1-25(2,3)31-23(33)16-32-19-8-9-20(32)13-17(12-19)15-30-24(34)26(4,5)35-21-10-6-18(7-11-21)22-14-27(22,28)29/h6-7,10-11,17,19-20,22H,8-9,12-16H2,1-5H3,(H,30,34)(H,31,33)/t17?,19-,20+,22?.
What are the key properties of N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide?
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide has a molecular weight of 524.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide is sourced from PubChem (CID 130191196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).