tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate

C28H48N2O6 — CID 165067970

IUPACtert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2C=O)CC1.CC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2CO)CC1
InChIInChI=1S/C14H25NO3.C14H23NO3/c2*1-14(2,3)18-13(17)15-6-4-10(5-7-15)12-8-11(12)9-16/h10-12,16H,4-9H2,1-3H3;9-12H,4-8H2,1-3H3/t2*11-,12+/m00/s1
InChIKeySGYDZRMWOIDHHN-JIOHBXSKSA-N
MW508.70 g/mol
LogP4.73
Rot. Bonds4

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

tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate (PubChem CID 165067970) has the molecular formula C28H48N2O6 and a molecular weight of 508.70 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
PubChem CID165067970
Molecular FormulaC28H48N2O6
Molecular Weight508.70 g/mol
Exact Mass508.35
IUPAC Nametert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2C=O)CC1.CC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2CO)CC1
InChIInChI=1S/C14H25NO3.C14H23NO3/c2*1-14(2,3)18-13(17)15-6-4-10(5-7-15)12-8-11(12)9-16/h10-12,16H,4-9H2,1-3H3;9-12H,4-8H2,1-3H3/t2*11-,12+/m00/s1
InChIKeySGYDZRMWOIDHHN-JIOHBXSKSA-N
XLogP4.73
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
CID 86717780
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl 4-[[(1R,2S)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128606
tert-butyl 4-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128492
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]piperidine-1-carboxylate
CID 135344448
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387877
tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
CID 123239181
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate (CID 165067970) is tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2C=O)CC1.CC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2CO)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate?
The InChIKey is SGYDZRMWOIDHHN-JIOHBXSKSA-N. The full InChI is InChI=1S/C14H25NO3.C14H23NO3/c2*1-14(2,3)18-13(17)15-6-4-10(5-7-15)12-8-11(12)9-16/h10-12,16H,4-9H2,1-3H3;9-12H,4-8H2,1-3H3/t2*11-,12+/m00/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate has a molecular weight of 508.70 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 165067970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).