tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate

C27H44ClNO4Si — CID 58539874

IUPACtert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate
SMILESCC(C)[Si](OCc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C27H44ClNO4Si/c1-18(2)34(19(3)4,20(5)6)32-17-22-10-11-23(28)16-24(22)25(30)21-12-14-29(15-13-21)26(31)33-27(7,8)9/h10-11,16,18-21H,12-15,17H2,1-9H3
InChIKeyPXXZYOPCPKUTNL-UHFFFAOYSA-N
MW510.19 g/mol
LogP7.86
Rot. Bonds8

About tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate

tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate (PubChem CID 58539874) has the molecular formula C27H44ClNO4Si and a molecular weight of 510.19 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate
PubChem CID58539874
Molecular FormulaC27H44ClNO4Si
Molecular Weight510.19 g/mol
Exact Mass509.27
IUPAC Nametert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate
SMILESCC(C)[Si](OCc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C27H44ClNO4Si/c1-18(2)34(19(3)4,20(5)6)32-17-22-10-11-23(28)16-24(22)25(30)21-12-14-29(15-13-21)26(31)33-27(7,8)9/h10-11,16,18-21H,12-15,17H2,1-9H3
InChIKeyPXXZYOPCPKUTNL-UHFFFAOYSA-N
XLogP7.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.19
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
(2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride
CID 162168140
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647206
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate (CID 58539874) is tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate is CC(C)[Si](OCc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate?
The InChIKey is PXXZYOPCPKUTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClNO4Si/c1-18(2)34(19(3)4,20(5)6)32-17-22-10-11-23(28)16-24(22)25(30)21-12-14-29(15-13-21)26(31)33-27(7,8)9/h10-11,16,18-21H,12-15,17H2,1-9H3.
What are the key properties of tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate has a molecular weight of 510.19 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58539874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).