tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate

C14H24INO2 — CID 86717780

IUPACtert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2CI)CC1
InChIInChI=1S/C14H24INO2/c1-14(2,3)18-13(17)16-6-4-10(5-7-16)12-8-11(12)9-15/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyUBAWPICFTCMVLF-NWDGAFQWSA-N
MW365.26 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate (PubChem CID 86717780) has the molecular formula C14H24INO2 and a molecular weight of 365.26 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
PubChem CID86717780
Molecular FormulaC14H24INO2
Molecular Weight365.26 g/mol
Exact Mass365.09
IUPAC Nametert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2CI)CC1
InChIInChI=1S/C14H24INO2/c1-14(2,3)18-13(17)16-6-4-10(5-7-16)12-8-11(12)9-15/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyUBAWPICFTCMVLF-NWDGAFQWSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.70
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 4-[2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128555
tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 165067970
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]piperidine-1-carboxylate
CID 135344448
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl 3-(aminomethyl)-4-cyclopropylpiperidine-1-carboxylate
CID 83919927
tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
CID 123239181
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl 4-(3-hydroxycyclohexyl)piperidine-1-carboxylate
CID 83404845
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 4-(aminomethyl)-3-cyclopropylpiperidine-1-carboxylate
CID 84804780
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate (CID 86717780) is tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2CI)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate?
The InChIKey is UBAWPICFTCMVLF-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24INO2/c1-14(2,3)18-13(17)16-6-4-10(5-7-16)12-8-11(12)9-15/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate has a molecular weight of 365.26 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 86717780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).