(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine

C16H29N3O — CID 155914174

IUPAC(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine
SMILESCCCC[C@@H]1CN(Cc2cnn(C)c2)C[C@H](C(C)C)O1
InChIInChI=1S/C16H29N3O/c1-5-6-7-15-11-19(12-16(20-15)13(2)3)10-14-8-17-18(4)9-14/h8-9,13,15-16H,5-7,10-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyAVDDADIEMNTHHX-HZPDHXFCSA-N
MW279.43 g/mol
LogP2.84
Rot. Bonds6

About (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine

(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine (PubChem CID 155914174) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine.

Molecular Properties

Compound Name(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine
PubChem CID155914174
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine
SMILESCCCC[C@@H]1CN(Cc2cnn(C)c2)C[C@H](C(C)C)O1
InChIInChI=1S/C16H29N3O/c1-5-6-7-15-11-19(12-16(20-15)13(2)3)10-14-8-17-18(4)9-14/h8-9,13,15-16H,5-7,10-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyAVDDADIEMNTHHX-HZPDHXFCSA-N
XLogP2.84
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6S)-2-butyl-4-[2-(3-methylpyrazol-1-yl)ethyl]-6-propan-2-ylmorpholine
CID 155498776
2-(chloromethyl)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 102936721
(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine
CID 155910754
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine
CID 155504536
(3R)-8-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371263
3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 131002547
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
methyl (6R)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine-2-carboxylate
CID 75426549
1-(4-butylcyclohexyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780399

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine?
The IUPAC name of (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine (CID 155914174) is (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine.
What is the SMILES notation for (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine?
The canonical SMILES for (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine is CCCC[C@@H]1CN(Cc2cnn(C)c2)C[C@H](C(C)C)O1.
What is the InChIKey of (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine?
The InChIKey is AVDDADIEMNTHHX-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H29N3O/c1-5-6-7-15-11-19(12-16(20-15)13(2)3)10-14-8-17-18(4)9-14/h8-9,13,15-16H,5-7,10-12H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine?
(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine has a molecular weight of 279.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine is sourced from PubChem (CID 155914174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).