(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C14H18N4O5 — CID 135095690

IUPAC(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1nn(C)cc1NC(=O)CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H18N4O5/c1-8-9(3-17(2)16-8)15-10(19)4-18-6-13(11(20)21)5-14(13,7-18)12(22)23/h3H,4-7H2,1-2H3,(H,15,19)(H,20,21)(H,22,23)/t13-,14+
InChIKeyXTHJUTLMDIGJKY-OKILXGFUSA-N
MW322.32 g/mol
LogP-0.47
Rot. Bonds5

About (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135095690) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135095690
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1nn(C)cc1NC(=O)CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H18N4O5/c1-8-9(3-17(2)16-8)15-10(19)4-18-6-13(11(20)21)5-14(13,7-18)12(22)23/h3H,4-7H2,1-2H3,(H,15,19)(H,20,21)(H,22,23)/t13-,14+
InChIKeyXTHJUTLMDIGJKY-OKILXGFUSA-N
XLogP-0.47
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135095690) is (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is Cc1nn(C)cc1NC(=O)CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is XTHJUTLMDIGJKY-OKILXGFUSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-8-9(3-17(2)16-8)15-10(19)4-18-6-13(11(20)21)5-14(13,7-18)12(22)23/h3H,4-7H2,1-2H3,(H,15,19)(H,20,21)(H,22,23)/t13-,14+.
What are the key properties of (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 322.32 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135095690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).