tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate

C20H30N2O2 — CID 168512802

IUPACtert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-14-6-7-17(15-22)16-8-10-18(11-9-16)21-12-4-5-13-21/h8-11,17H,4-7,12-15H2,1-3H3
InChIKeyQIOOLDXHTRTNIY-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate

tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate (PubChem CID 168512802) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
PubChem CID168512802
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-14-6-7-17(15-22)16-8-10-18(11-9-16)21-12-4-5-13-21/h8-11,17H,4-7,12-15H2,1-3H3
InChIKeyQIOOLDXHTRTNIY-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
CID 174996743
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
CID 168597426
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate (CID 168512802) is tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(N3CCCC3)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate?
The InChIKey is QIOOLDXHTRTNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)22-14-6-7-17(15-22)16-8-10-18(11-9-16)21-12-4-5-13-21/h8-11,17H,4-7,12-15H2,1-3H3.
What are the key properties of tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate?
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 168512802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).