(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C13H23N3O3 — CID 173087262

IUPAC(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCN(C=O)C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2
InChIInChI=1S/C13H23N3O3/c1-15(9-17)7-11(18)8-16-10-3-2-5-13(16,6-4-10)12(14)19/h9-11,18H,2-8H2,1H3,(H2,14,19)/t10-,11+,13+/m1/s1
InChIKeyJDKJOLBYVNWLFI-MDZLAQPJSA-N
MW269.34 g/mol
LogP-0.69
Rot. Bonds6

About (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173087262) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173087262
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCN(C=O)C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2
InChIInChI=1S/C13H23N3O3/c1-15(9-17)7-11(18)8-16-10-3-2-5-13(16,6-4-10)12(14)19/h9-11,18H,2-8H2,1H3,(H2,14,19)/t10-,11+,13+/m1/s1
InChIKeyJDKJOLBYVNWLFI-MDZLAQPJSA-N
XLogP-0.69
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173029569
tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate
CID 173093791
(1S,5R)-8-[(2R)-3-(ethylamino)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173170281
(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173027286
(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173118417
(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173118512
(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173170621
8-benzyl-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 91101325
(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 71251663
8-methyl-8-azabicyclo[3.2.1]octane-1-carboxamide;dihydrochloride
CID 173494187
(1S,5R)-8-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylsulfonylamino]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173124377
8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173148842

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173087262) is (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CN(C=O)C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2.
What is the InChIKey of (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is JDKJOLBYVNWLFI-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-15(9-17)7-11(18)8-16-10-3-2-5-13(16,6-4-10)12(14)19/h9-11,18H,2-8H2,1H3,(H2,14,19)/t10-,11+,13+/m1/s1.
What are the key properties of (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 269.34 g/mol, XLogP of -0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173087262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).