2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid

C14H21N3O4 — CID 124682528

IUPAC2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
SMILESCC(C)(C)n1cc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cn1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)17-8-10(7-15-17)13(20)16-4-5-21-11(9-16)6-12(18)19/h7-8,11H,4-6,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyJBLOBRZVHIAQGV-NSHDSACASA-N
MW295.34 g/mol
LogP0.95
Rot. Bonds3

About 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid

2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 124682528) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
PubChem CID124682528
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
SMILESCC(C)(C)n1cc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cn1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)17-8-10(7-15-17)13(20)16-4-5-21-11(9-16)6-12(18)19/h7-8,11H,4-6,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyJBLOBRZVHIAQGV-NSHDSACASA-N
XLogP0.95
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124682530
2-[4-(1-ethylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 119248465
2-[(2R)-4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124705038
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-(6-chloropyridine-3-carbonyl)morpholin-2-yl]acetic acid
CID 66420959
(1-tert-butylpyrazol-4-yl)-[(2S)-2-(furan-2-yl)morpholin-4-yl]methanone
CID 124609246
2-[4-(6-ethoxypyridine-3-carbonyl)morpholin-2-yl]acetic acid
CID 119248952
2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 119247963
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119247976
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid
CID 124702697

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid (CID 124682528) is 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid is CC(C)(C)n1cc(C(=O)N2CCO[C@@H](CC(=O)O)C2)cn1.
What is the InChIKey of 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is JBLOBRZVHIAQGV-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)17-8-10(7-15-17)13(20)16-4-5-21-11(9-16)6-12(18)19/h7-8,11H,4-6,9H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(1-tert-butylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 124682528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).