tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate

C23H35N3O5 — CID 126490697

IUPACtert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CC(=O)N1CCC(Oc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C23H35N3O5/c1-22(2,3)17-9-7-8-10-18(17)30-16-11-13-26(14-12-16)20(28)15-19(27)24-25-21(29)31-23(4,5)6/h7-10,16H,11-15H2,1-6H3,(H,24,27)(H,25,29)
InChIKeyKFGYLVPOTBFZMC-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate

tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate (PubChem CID 126490697) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
PubChem CID126490697
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CC(=O)N1CCC(Oc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C23H35N3O5/c1-22(2,3)17-9-7-8-10-18(17)30-16-11-13-26(14-12-16)20(28)15-19(27)24-25-21(29)31-23(4,5)6/h7-10,16H,11-15H2,1-6H3,(H,24,27)(H,25,29)
InChIKeyKFGYLVPOTBFZMC-UHFFFAOYSA-N
XLogP3.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
CID 91437910
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
CID 159958714
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
CID 59577235
tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate
CID 126490699
methyl N-[2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70764459
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
CID 59577027
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
tert-butyl 4-[2-(7-oxooctylamino)phenoxy]piperidine-1-carboxylate
CID 54060976
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-2-yl]carbamate
CID 69237558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate (CID 126490697) is tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)CC(=O)N1CCC(Oc2ccccc2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate?
The InChIKey is KFGYLVPOTBFZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-22(2,3)17-9-7-8-10-18(17)30-16-11-13-26(14-12-16)20(28)15-19(27)24-25-21(29)31-23(4,5)6/h7-10,16H,11-15H2,1-6H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate?
tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate has a molecular weight of 433.55 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate is sourced from PubChem (CID 126490697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).