(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C15H29N3O4S — CID 173170621

IUPAC(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCCN(CC(CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)OC)S(C)(=O)=O
InChIInChI=1S/C15H29N3O4S/c1-4-17(23(3,20)21)10-13(22-2)11-18-12-6-5-8-15(18,9-7-12)14(16)19/h12-13H,4-11H2,1-3H3,(H2,16,19)/t12-,13?,15+/m1/s1
InChIKeyMPWPTFUMEIIBHB-JHIQODARSA-N
MW347.48 g/mol
LogP0.16
Rot. Bonds8

About (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173170621) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173170621
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCCN(CC(CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)OC)S(C)(=O)=O
InChIInChI=1S/C15H29N3O4S/c1-4-17(23(3,20)21)10-13(22-2)11-18-12-6-5-8-15(18,9-7-12)14(16)19/h12-13H,4-11H2,1-3H3,(H2,16,19)/t12-,13?,15+/m1/s1
InChIKeyMPWPTFUMEIIBHB-JHIQODARSA-N
XLogP0.16
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173170621) is (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CCN(CC(CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)OC)S(C)(=O)=O.
What is the InChIKey of (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is MPWPTFUMEIIBHB-JHIQODARSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-4-17(23(3,20)21)10-13(22-2)11-18-12-6-5-8-15(18,9-7-12)14(16)19/h12-13H,4-11H2,1-3H3,(H2,16,19)/t12-,13?,15+/m1/s1.
What are the key properties of (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173170621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).