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

C13H24N4O3 — CID 173029569

IUPAC(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCN(C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)C(N)=O
InChIInChI=1S/C13H24N4O3/c1-16(12(15)20)7-10(18)8-17-9-3-2-5-13(17,6-4-9)11(14)19/h9-10,18H,2-8H2,1H3,(H2,14,19)(H2,15,20)/t9-,10+,13+/m1/s1
InChIKeyKDNJMIZPBAHWKM-NRUUGDAUSA-N
MW284.36 g/mol
LogP-0.77
Rot. Bonds5

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

(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173029569) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173029569
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCN(C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)C(N)=O
InChIInChI=1S/C13H24N4O3/c1-16(12(15)20)7-10(18)8-17-9-3-2-5-13(17,6-4-9)11(14)19/h9-10,18H,2-8H2,1H3,(H2,14,19)(H2,15,20)/t9-,10+,13+/m1/s1
InChIKeyKDNJMIZPBAHWKM-NRUUGDAUSA-N
XLogP-0.77
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173087262
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
8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173148842
8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173152715

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173029569) is (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CN(C[C@H](O)CN1[C@@H]2CCC[C@@]1(C(N)=O)CC2)C(N)=O.
What is the InChIKey of (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is KDNJMIZPBAHWKM-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-16(12(15)20)7-10(18)8-17-9-3-2-5-13(17,6-4-9)11(14)19/h9-10,18H,2-8H2,1H3,(H2,14,19)(H2,15,20)/t9-,10+,13+/m1/s1.
What are the key properties of (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173029569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).