tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate

C17H29NO3 — CID 125454938

IUPACtert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate
SMILESCC(C)[C@@H]1[C@H](C=O)[C@H]1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29NO3/c1-11(2)14-13(10-19)15(14)12-7-6-8-18(9-12)16(20)21-17(3,4)5/h10-15H,6-9H2,1-5H3/t12-,13+,14-,15-/m1/s1
InChIKeyZDFWEZFWAIVZAW-LXTVHRRPSA-N
MW295.42 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate (PubChem CID 125454938) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate
PubChem CID125454938
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate
SMILESCC(C)[C@@H]1[C@H](C=O)[C@H]1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29NO3/c1-11(2)14-13(10-19)15(14)12-7-6-8-18(9-12)16(20)21-17(3,4)5/h10-15H,6-9H2,1-5H3/t12-,13+,14-,15-/m1/s1
InChIKeyZDFWEZFWAIVZAW-LXTVHRRPSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]piperidine-1-carboxylate
CID 125454640
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl (3R)-3-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 95386953
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-[(1S,2R)-2-aminocyclopropyl]piperidine-1-carboxylate
CID 165489343
tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453831
tert-butyl 3-[(1S,2R,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453833
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate (CID 125454938) is tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate is CC(C)[C@@H]1[C@H](C=O)[C@H]1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate?
The InChIKey is ZDFWEZFWAIVZAW-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H29NO3/c1-11(2)14-13(10-19)15(14)12-7-6-8-18(9-12)16(20)21-17(3,4)5/h10-15H,6-9H2,1-5H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R,2S,3S)-2-formyl-3-propan-2-ylcyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 125454938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).