(3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide

C21H38N2O2 — CID 166370822

IUPAC(3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide
SMILESCCC(=O)N1C2CCC1CC(CC(C)NC(=O)C[C@@H](CC)C(C)C)C2
InChIInChI=1S/C21H38N2O2/c1-6-17(14(3)4)13-20(24)22-15(5)10-16-11-18-8-9-19(12-16)23(18)21(25)7-2/h14-19H,6-13H2,1-5H3,(H,22,24)/t15?,16?,17-,18?,19?/m1/s1
InChIKeyYXPULNOABWRQBL-DBMMPTTLSA-N
MW350.55 g/mol
LogP4.13
Rot. Bonds8

About (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide

(3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide (PubChem CID 166370822) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide
PubChem CID166370822
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name(3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide
SMILESCCC(=O)N1C2CCC1CC(CC(C)NC(=O)C[C@@H](CC)C(C)C)C2
InChIInChI=1S/C21H38N2O2/c1-6-17(14(3)4)13-20(24)22-15(5)10-16-11-18-8-9-19(12-16)23(18)21(25)7-2/h14-19H,6-13H2,1-5H3,(H,22,24)/t15?,16?,17-,18?,19?/m1/s1
InChIKeyYXPULNOABWRQBL-DBMMPTTLSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[1-[8-(3-methylbutanoyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-2-yl]pentanamide
CID 166370770
1-(3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 131971592
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbutan-1-one
CID 61233677
2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
CID 115731040
2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615220
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
3-(1-cyclopropylpropan-2-ylamino)-3-oxopropanoic acid
CID 63994028
2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615508
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
2-[8-[(2R)-2-aminobutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608726
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
N',N'-diethyl-N-[(1S,5R)-8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl]pentanediamide
CID 166370118

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide?
The IUPAC name of (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide (CID 166370822) is (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide.
What is the SMILES notation for (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide?
The canonical SMILES for (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide is CCC(=O)N1C2CCC1CC(CC(C)NC(=O)C[C@@H](CC)C(C)C)C2.
What is the InChIKey of (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide?
The InChIKey is YXPULNOABWRQBL-DBMMPTTLSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-6-17(14(3)4)13-20(24)22-15(5)10-16-11-18-8-9-19(12-16)23(18)21(25)7-2/h14-19H,6-13H2,1-5H3,(H,22,24)/t15?,16?,17-,18?,19?/m1/s1.
What are the key properties of (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide?
(3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide has a molecular weight of 350.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-methyl-N-[1-(8-propanoyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]pentanamide is sourced from PubChem (CID 166370822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).