(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine

C16H26ClN3O — CID 155504536

IUPAC(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine
SMILESCCCC[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H](C2CC2)O1
InChIInChI=1S/C16H26ClN3O/c1-2-3-4-15-11-19(12-16(21-15)13-5-6-13)7-8-20-10-14(17)9-18-20/h9-10,13,15-16H,2-8,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyIWTGHPBUGPWWNV-HZPDHXFCSA-N
MW311.86 g/mol
LogP3.21
Rot. Bonds7

About (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine

(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine (PubChem CID 155504536) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine.

Molecular Properties

Compound Name(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine
PubChem CID155504536
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine
SMILESCCCC[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H](C2CC2)O1
InChIInChI=1S/C16H26ClN3O/c1-2-3-4-15-11-19(12-16(21-15)13-5-6-13)7-8-20-10-14(17)9-18-20/h9-10,13,15-16H,2-8,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyIWTGHPBUGPWWNV-HZPDHXFCSA-N
XLogP3.21
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine?
The IUPAC name of (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine (CID 155504536) is (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine.
What is the SMILES notation for (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine?
The canonical SMILES for (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine is CCCC[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H](C2CC2)O1.
What is the InChIKey of (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine?
The InChIKey is IWTGHPBUGPWWNV-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-2-3-4-15-11-19(12-16(21-15)13-5-6-13)7-8-20-10-14(17)9-18-20/h9-10,13,15-16H,2-8,11-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of (2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine?
(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine has a molecular weight of 311.86 g/mol, XLogP of 3.21, 7 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-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine is sourced from PubChem (CID 155504536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).