(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C14H22N2O5 — CID 90137543

IUPAC(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O5/c1-7(2)10(15-14(20)21-3)12(17)16-9-5-4-8(6-9)11(16)13(18)19/h7-11H,4-6H2,1-3H3,(H,15,20)(H,18,19)/t8-,9+,10-,11-/m0/s1
InChIKeyIWKNMHVNSKLGQY-VLEAKVRGSA-N
MW298.34 g/mol
LogP0.83
Rot. Bonds4

About (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 90137543) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID90137543
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O5/c1-7(2)10(15-14(20)21-3)12(17)16-9-5-4-8(6-9)11(16)13(18)19/h7-11H,4-6H2,1-3H3,(H,15,20)(H,18,19)/t8-,9+,10-,11-/m0/s1
InChIKeyIWKNMHVNSKLGQY-VLEAKVRGSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68574067
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 66831134
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 58300269
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616706
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18437279
methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91568367
(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 171056931
(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170196274

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 90137543) is (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is IWKNMHVNSKLGQY-VLEAKVRGSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-7(2)10(15-14(20)21-3)12(17)16-9-5-4-8(6-9)11(16)13(18)19/h7-11H,4-6H2,1-3H3,(H,15,20)(H,18,19)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 90137543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).