tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate

C30H37N3O7 — CID 70079018

IUPACtert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate
SMILESCOc1cc(ON2CCC(C(=O)OC(C)(C)C)CC2)ccc1C(=O)N1CCC(n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C30H37N3O7/c1-30(2,3)39-28(35)20-11-17-32(18-12-20)40-22-9-10-23(26(19-22)37-4)27(34)31-15-13-21(14-16-31)33-24-7-5-6-8-25(24)38-29(33)36/h5-10,19-21H,11-18H2,1-4H3
InChIKeyCSXBAADCNBMGBT-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate

tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate (PubChem CID 70079018) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate
PubChem CID70079018
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Nametert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate
SMILESCOc1cc(ON2CCC(C(=O)OC(C)(C)C)CC2)ccc1C(=O)N1CCC(n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C30H37N3O7/c1-30(2,3)39-28(35)20-11-17-32(18-12-20)40-22-9-10-23(26(19-22)37-4)27(34)31-15-13-21(14-16-31)33-24-7-5-6-8-25(24)38-29(33)36/h5-10,19-21H,11-18H2,1-4H3
InChIKeyCSXBAADCNBMGBT-UHFFFAOYSA-N
XLogP4.43
TPSA103.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2,4-dimethoxyphenyl)-[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]piperidin-1-yl]methanone
CID 22083140
1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10454139
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
6-methyl-3-[1-(9-oxofluorene-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one
CID 46085024
3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid
CID 175101505
tert-butyl 4-[3-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
CID 156708848
ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
CID 19030985
3-amino-1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 18960742
1-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-5-methyl-4H-3,1-benzoxazin-2-one
CID 70107033
3-[1-(4-methoxybenzoyl)piperidin-4-yl]-5,7-dimethyl-1,3-benzoxazol-2-one
CID 46081475
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate (CID 70079018) is tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate is COc1cc(ON2CCC(C(=O)OC(C)(C)C)CC2)ccc1C(=O)N1CCC(n2c(=O)oc3ccccc32)CC1.
What is the InChIKey of tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate?
The InChIKey is CSXBAADCNBMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-30(2,3)39-28(35)20-11-17-32(18-12-20)40-22-9-10-23(26(19-22)37-4)27(34)31-15-13-21(14-16-31)33-24-7-5-6-8-25(24)38-29(33)36/h5-10,19-21H,11-18H2,1-4H3.
What are the key properties of tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate?
tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-methoxy-4-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carbonyl]phenoxy]piperidine-4-carboxylate is sourced from PubChem (CID 70079018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).