(3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine

C10H18IN — CID 138739781

IUPAC(3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine
SMILESC[C@H]1CCN(CC2CC2)C[C@H]1I
InChIInChI=1S/C10H18IN/c1-8-4-5-12(7-10(8)11)6-9-2-3-9/h8-10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyPLHIVGLKDHIFCK-WCBMZHEXSA-N
MW279.17 g/mol
LogP2.54
Rot. Bonds2

About (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine

(3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine (PubChem CID 138739781) has the molecular formula C10H18IN and a molecular weight of 279.17 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine
PubChem CID138739781
Molecular FormulaC10H18IN
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name(3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine
SMILESC[C@H]1CCN(CC2CC2)C[C@H]1I
InChIInChI=1S/C10H18IN/c1-8-4-5-12(7-10(8)11)6-9-2-3-9/h8-10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyPLHIVGLKDHIFCK-WCBMZHEXSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-3-methylpyrrolidine
CID 66698418
1-(cyclopropylmethyl)-4-methylpiperidine
CID 54039585
(3R,4S)-1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)piperidine
CID 134195505
4-methyl-1-(oxan-4-ylmethyl)piperidin-3-ol
CID 103898114
4-bromo-1-(cyclohexylmethyl)-3-methylpiperidine
CID 114682450
1-(cyclopropylmethyl)piperidin-4-ol
CID 21428752
1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62511549
(2S)-4-(cyclopropylmethyl)-2-methylmorpholine
CID 126997492
1-(cyclopropylmethyl)-3-(methylsulfanylmethyl)pyrrolidine
CID 169242079
ethane;methane;4-methyl-1-[(4-methylcyclohexyl)methyl]piperidine
CID 167474854
3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]cyclopentan-1-amine
CID 102963518
1-(cyclopropylmethyl)-3-methyl-4-phenylpiperidine;ethane
CID 145118724

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine?
The IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine (CID 138739781) is (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine.
What is the SMILES notation for (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine?
The canonical SMILES for (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine is C[C@H]1CCN(CC2CC2)C[C@H]1I.
What is the InChIKey of (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine?
The InChIKey is PLHIVGLKDHIFCK-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H18IN/c1-8-4-5-12(7-10(8)11)6-9-2-3-9/h8-10H,2-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine?
(3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine has a molecular weight of 279.17 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclopropylmethyl)-3-iodo-4-methylpiperidine is sourced from PubChem (CID 138739781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).