tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

C21H31ClN2O3 — CID 97174826

IUPACtert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31ClN2O3/c1-15(2)24(14-16-9-11-17(22)12-10-16)19(25)18-8-6-7-13-23(18)20(26)27-21(3,4)5/h9-12,15,18H,6-8,13-14H2,1-5H3/t18-/m1/s1
InChIKeyQLMGDHUCZVAQSN-GOSISDBHSA-N
MW394.94 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97174826) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
PubChem CID97174826
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Nametert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31ClN2O3/c1-15(2)24(14-16-9-11-17(22)12-10-16)19(25)18-8-6-7-13-23(18)20(26)27-21(3,4)5/h9-12,15,18H,6-8,13-14H2,1-5H3/t18-/m1/s1
InChIKeyQLMGDHUCZVAQSN-GOSISDBHSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632837
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173139
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2R)-2-[[3-chloro-4-[(4-chlorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536876

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (CID 97174826) is tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is CC(C)N(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is QLMGDHUCZVAQSN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-15(2)24(14-16-9-11-17(22)12-10-16)19(25)18-8-6-7-13-23(18)20(26)27-21(3,4)5/h9-12,15,18H,6-8,13-14H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 394.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97174826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).