tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate

C23H27ClN2O4 — CID 87136188

IUPACtert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(Oc2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O4/c1-23(2,3)29-22(28)25-15-13-17(14-16-25)21(27)26(19-7-5-4-6-8-19)30-20-11-9-18(24)10-12-20/h4-12,17H,13-16H2,1-3H3
InChIKeySYJVLCFRHAQTPF-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate (PubChem CID 87136188) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate
PubChem CID87136188
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Nametert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(Oc2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O4/c1-23(2,3)29-22(28)25-15-13-17(14-16-25)21(27)26(19-7-5-4-6-8-19)30-20-11-9-18(24)10-12-20/h4-12,17H,13-16H2,1-3H3
InChIKeySYJVLCFRHAQTPF-UHFFFAOYSA-N
XLogP5.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 12027636
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[2,3-dihydro-1H-inden-1-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 42941581
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952943
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate (CID 87136188) is tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N(Oc2ccc(Cl)cc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is SYJVLCFRHAQTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-23(2,3)29-22(28)25-15-13-17(14-16-25)21(27)26(19-7-5-4-6-8-19)30-20-11-9-18(24)10-12-20/h4-12,17H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 87136188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).