tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate

C22H31NO4 — CID 58423289

IUPACtert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCCN(c2c(C=O)cccc2OC2CCC2)C1
InChIInChI=1S/C22H31NO4/c1-22(2,3)27-20(25)13-16-7-6-12-23(14-16)21-17(15-24)8-4-11-19(21)26-18-9-5-10-18/h4,8,11,15-16,18H,5-7,9-10,12-14H2,1-3H3/t16-/m0/s1
InChIKeyNVVPEZXHFVCDCK-INIZCTEOSA-N
MW373.49 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate

tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate (PubChem CID 58423289) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate
PubChem CID58423289
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCCN(c2c(C=O)cccc2OC2CCC2)C1
InChIInChI=1S/C22H31NO4/c1-22(2,3)27-20(25)13-16-7-6-12-23(14-16)21-17(15-24)8-4-11-19(21)26-18-9-5-10-18/h4,8,11,15-16,18H,5-7,9-10,12-14H2,1-3H3/t16-/m0/s1
InChIKeyNVVPEZXHFVCDCK-INIZCTEOSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.38
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

2-[(3R)-3-aminopiperidin-1-yl]-3-ethoxybenzaldehyde
CID 89110220
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167171145
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate
CID 58423195
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
(5Z)-5-[[3-cyclobutyloxy-2-[(3R)-3-methylpiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920451
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
tert-butyl 3-(7-formyl-6-hydroxyquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126598466
tert-butyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 58423360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate (CID 58423289) is tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCCN(c2c(C=O)cccc2OC2CCC2)C1.
What is the InChIKey of tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate?
The InChIKey is NVVPEZXHFVCDCK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31NO4/c1-22(2,3)27-20(25)13-16-7-6-12-23(14-16)21-17(15-24)8-4-11-19(21)26-18-9-5-10-18/h4,8,11,15-16,18H,5-7,9-10,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate has a molecular weight of 373.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate is sourced from PubChem (CID 58423289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).