tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate

C17H29NO5 — CID 87499126

IUPACtert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC=O)[C@@H](C2COC(C)(C)O2)C1
InChIInChI=1S/C17H29NO5/c1-16(2,3)23-15(20)18-8-6-12(7-9-19)13(10-18)14-11-21-17(4,5)22-14/h9,12-14H,6-8,10-11H2,1-5H3/t12-,13-,14?/m0/s1
InChIKeyFGLCLHKLJYRQQJ-RFHHWMCGSA-N
MW327.42 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 87499126) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID87499126
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC=O)[C@@H](C2COC(C)(C)O2)C1
InChIInChI=1S/C17H29NO5/c1-16(2,3)23-15(20)18-8-6-12(7-9-19)13(10-18)14-11-21-17(4,5)22-14/h9,12-14H,6-8,10-11H2,1-5H3/t12-,13-,14?/m0/s1
InChIKeyFGLCLHKLJYRQQJ-RFHHWMCGSA-N
XLogP2.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carboxylate
CID 66817921
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
tert-butyl 4-(aminomethyl)-3-cyclopropylpiperidine-1-carboxylate
CID 84804780
(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid
CID 164664972
tert-butyl (3R)-3-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 95386953
tert-butyl 4-(2-aminoethyl)-3-cyclopentylpiperidine-1-carboxylate
CID 84815717
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2,2-dimethylcyclopropyl)-4-methylpiperidine-1-carboxylate
CID 143539549
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 11448588
tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate
CID 11053745
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate (CID 87499126) is tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC=O)[C@@H](C2COC(C)(C)O2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is FGLCLHKLJYRQQJ-RFHHWMCGSA-N. The full InChI is InChI=1S/C17H29NO5/c1-16(2,3)23-15(20)18-8-6-12(7-9-19)13(10-18)14-11-21-17(4,5)22-14/h9,12-14H,6-8,10-11H2,1-5H3/t12-,13-,14?/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 87499126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).