(2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine

C14H28ClN — CID 163940071

IUPAC(2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine
SMILESCCC(C)C[C@H]([C@H](C)Cl)N1CCCC[C@@H]1C
InChIInChI=1S/C14H28ClN/c1-5-11(2)10-14(13(4)15)16-9-7-6-8-12(16)3/h11-14H,5-10H2,1-4H3/t11?,12-,13-,14+/m0/s1
InChIKeyRQFXWVAHNMCSBC-PBNFFQIGSA-N
MW245.84 g/mol
LogP4.29
Rot. Bonds5

About (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine

(2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine (PubChem CID 163940071) has the molecular formula C14H28ClN and a molecular weight of 245.84 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine
PubChem CID163940071
Molecular FormulaC14H28ClN
Molecular Weight245.84 g/mol
Exact Mass245.19
IUPAC Name(2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine
SMILESCCC(C)C[C@H]([C@H](C)Cl)N1CCCC[C@@H]1C
InChIInChI=1S/C14H28ClN/c1-5-11(2)10-14(13(4)15)16-9-7-6-8-12(16)3/h11-14H,5-10H2,1-4H3/t11?,12-,13-,14+/m0/s1
InChIKeyRQFXWVAHNMCSBC-PBNFFQIGSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.84
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine?
The IUPAC name of (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine (CID 163940071) is (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine.
What is the SMILES notation for (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine?
The canonical SMILES for (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine is CCC(C)C[C@H]([C@H](C)Cl)N1CCCC[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine?
The InChIKey is RQFXWVAHNMCSBC-PBNFFQIGSA-N. The full InChI is InChI=1S/C14H28ClN/c1-5-11(2)10-14(13(4)15)16-9-7-6-8-12(16)3/h11-14H,5-10H2,1-4H3/t11?,12-,13-,14+/m0/s1.
What are the key properties of (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine?
(2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine has a molecular weight of 245.84 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-2-chloro-5-methylheptan-3-yl]-2-methylpiperidine is sourced from PubChem (CID 163940071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).