tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate

C17H24N2O3 — CID 124678829

IUPACtert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(C=O)cc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18-14-5-4-10-19(11-14)15-8-6-13(12-20)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyWTAKRQOJMBJSGO-CQSZACIVSA-N
MW304.39 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate (PubChem CID 124678829) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
PubChem CID124678829
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(C=O)cc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18-14-5-4-10-19(11-14)15-8-6-13(12-20)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyWTAKRQOJMBJSGO-CQSZACIVSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate (CID 124678829) is tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(C=O)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate?
The InChIKey is WTAKRQOJMBJSGO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18-14-5-4-10-19(11-14)15-8-6-13(12-20)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 124678829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).