tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate

C24H30ClN3O4 — CID 139476004

IUPACtert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CN(C(=O)OC(C)(C)C)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClN3O4/c1-24(2,3)32-23(30)28-14-13-21(20(15-28)16-5-11-19(31-4)12-6-16)27-22(29)26-18-9-7-17(25)8-10-18/h5-12,20-21H,13-15H2,1-4H3,(H2,26,27,29)/t20?,21-/m1/s1
InChIKeyWCGSADLWQKPKJL-BPGUCPLFSA-N
MW459.97 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate

tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 139476004) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID139476004
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Nametert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CN(C(=O)OC(C)(C)C)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClN3O4/c1-24(2,3)32-23(30)28-14-13-21(20(15-28)16-5-11-19(31-4)12-6-16)27-22(29)26-18-9-7-17(25)8-10-18/h5-12,20-21H,13-15H2,1-4H3,(H2,26,27,29)/t20?,21-/m1/s1
InChIKeyWCGSADLWQKPKJL-BPGUCPLFSA-N
XLogP5.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate (CID 139476004) is tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc(C2CN(C(=O)OC(C)(C)C)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is WCGSADLWQKPKJL-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-24(2,3)32-23(30)28-14-13-21(20(15-28)16-5-11-19(31-4)12-6-16)27-22(29)26-18-9-7-17(25)8-10-18/h5-12,20-21H,13-15H2,1-4H3,(H2,26,27,29)/t20?,21-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 459.97 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 139476004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).