butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate

C17H29N3O3 — CID 136588873

IUPACbutyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate
SMILESCCCCOC(=O)C(C)N[C@@H]1CCCO[C@H]1c1cnn(CC)c1
InChIInChI=1S/C17H29N3O3/c1-4-6-9-23-17(21)13(3)19-15-8-7-10-22-16(15)14-11-18-20(5-2)12-14/h11-13,15-16,19H,4-10H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeyRXPVUXVZCPZZCK-CZVYVAOFSA-N
MW323.44 g/mol
LogP2.44
Rot. Bonds8

About butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate

butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate (PubChem CID 136588873) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate
PubChem CID136588873
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Namebutyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate
SMILESCCCCOC(=O)C(C)N[C@@H]1CCCO[C@H]1c1cnn(CC)c1
InChIInChI=1S/C17H29N3O3/c1-4-6-9-23-17(21)13(3)19-15-8-7-10-22-16(15)14-11-18-20(5-2)12-14/h11-13,15-16,19H,4-10H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeyRXPVUXVZCPZZCK-CZVYVAOFSA-N
XLogP2.44
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]cyclohexyl]acetamide
CID 128981450
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-fluoro-3-methylbenzamide
CID 129006150
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 128970251
[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]methanamine
CID 122164121
(2S,5R)-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-5-methyloxolane-2-carboxamide
CID 129341858
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-2-propan-2-yloxyethanesulfonamide
CID 129002936
2-[methyl(propan-2-yl)amino]-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128992337
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(3-fluoro-4-pyridinyl)urea
CID 128993229
2-(diethylamino)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128966088
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1H-indole-7-carboxamide
CID 129006077
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 129007180
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate?
The IUPAC name of butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate (CID 136588873) is butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate.
What is the SMILES notation for butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate?
The canonical SMILES for butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate is CCCCOC(=O)C(C)N[C@@H]1CCCO[C@H]1c1cnn(CC)c1.
What is the InChIKey of butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate?
The InChIKey is RXPVUXVZCPZZCK-CZVYVAOFSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-6-9-23-17(21)13(3)19-15-8-7-10-22-16(15)14-11-18-20(5-2)12-14/h11-13,15-16,19H,4-10H2,1-3H3/t13?,15-,16+/m1/s1.
What are the key properties of butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate?
butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate has a molecular weight of 323.44 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]amino]propanoate is sourced from PubChem (CID 136588873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).