3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate

C14H22FN3O3 — CID 136585392

IUPAC3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate
SMILESCCn1cc([C@@H]2OCCC[C@H]2NC(=O)OCCCF)cn1
InChIInChI=1S/C14H22FN3O3/c1-2-18-10-11(9-16-18)13-12(5-3-7-20-13)17-14(19)21-8-4-6-15/h9-10,12-13H,2-8H2,1H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyYGZLIIIPJXBOIP-OLZOCXBDSA-N
MW299.35 g/mol
LogP2.21
Rot. Bonds6

About 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate

3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate (PubChem CID 136585392) has the molecular formula C14H22FN3O3 and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate.

Molecular Properties

Compound Name3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate
PubChem CID136585392
Molecular FormulaC14H22FN3O3
Molecular Weight299.35 g/mol
Exact Mass299.16
IUPAC Name3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate
SMILESCCn1cc([C@@H]2OCCC[C@H]2NC(=O)OCCCF)cn1
InChIInChI=1S/C14H22FN3O3/c1-2-18-10-11(9-16-18)13-12(5-3-7-20-13)17-14(19)21-8-4-6-15/h9-10,12-13H,2-8H2,1H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyYGZLIIIPJXBOIP-OLZOCXBDSA-N
XLogP2.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-1H-pyrazol-4-yl)oxan-4-amine dihydrochloride
CID 119056955
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 164640819
1-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 128997866
2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-methylsulfanylpropanamide
CID 129001184
3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one
CID 129007161
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475288
2-(1-Methyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-amine
CID 64107272
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 128914803
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128972719
4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide
CID 128993483
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 128997368
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 129007180

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate?
The IUPAC name of 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate (CID 136585392) is 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate.
What is the SMILES notation for 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate?
The canonical SMILES for 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate is CCn1cc([C@@H]2OCCC[C@H]2NC(=O)OCCCF)cn1.
What is the InChIKey of 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate?
The InChIKey is YGZLIIIPJXBOIP-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22FN3O3/c1-2-18-10-11(9-16-18)13-12(5-3-7-20-13)17-14(19)21-8-4-6-15/h9-10,12-13H,2-8H2,1H3,(H,17,19)/t12-,13+/m1/s1.
What are the key properties of 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate?
3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate has a molecular weight of 299.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl N-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 136585392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).