tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate

C14H26INO2 — CID 171807582

IUPACtert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate
SMILESCC(CI)[C@@H]1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C14H26INO2/c1-10(8-15)12-6-7-16(9-11(12)2)13(17)18-14(3,4)5/h10-12H,6-9H2,1-5H3/t10?,11?,12-/m0/s1
InChIKeyRPMOUBPGEHSDIM-MCIGGMRASA-N
MW367.27 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate

tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate (PubChem CID 171807582) has the molecular formula C14H26INO2 and a molecular weight of 367.27 g/mol. Its IUPAC name is tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate
PubChem CID171807582
Molecular FormulaC14H26INO2
Molecular Weight367.27 g/mol
Exact Mass367.10
IUPAC Nametert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate
SMILESCC(CI)[C@@H]1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C14H26INO2/c1-10(8-15)12-6-7-16(9-11(12)2)13(17)18-14(3,4)5/h10-12H,6-9H2,1-5H3/t10?,11?,12-/m0/s1
InChIKeyRPMOUBPGEHSDIM-MCIGGMRASA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl (3R,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate (CID 171807582) is tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate is CC(CI)[C@@H]1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate?
The InChIKey is RPMOUBPGEHSDIM-MCIGGMRASA-N. The full InChI is InChI=1S/C14H26INO2/c1-10(8-15)12-6-7-16(9-11(12)2)13(17)18-14(3,4)5/h10-12H,6-9H2,1-5H3/t10?,11?,12-/m0/s1.
What are the key properties of tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate?
tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate has a molecular weight of 367.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 171807582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).