(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C18H26N2O4S — CID 155548505

IUPAC(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C18H26N2O4S/c1-13(2)12-25(22,23)20-10-15-8-16(17(11-20)24-15)18(21)19-9-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyXNSNCOVLZUNOHF-ULQDDVLXSA-N
MW366.48 g/mol
LogP1.38
Rot. Bonds6

About (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155548505) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155548505
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C18H26N2O4S/c1-13(2)12-25(22,23)20-10-15-8-16(17(11-20)24-15)18(21)19-9-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyXNSNCOVLZUNOHF-ULQDDVLXSA-N
XLogP1.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155548505) is (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is XNSNCOVLZUNOHF-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(2)12-25(22,23)20-10-15-8-16(17(11-20)24-15)18(21)19-9-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 366.48 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155548505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).