tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate

C20H29BrN2O3 — CID 97177305

IUPACtert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(Br)cc1)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29BrN2O3/c1-5-22(14-15-9-11-16(21)12-10-15)18(24)17-8-6-7-13-23(17)19(25)26-20(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3/t17-/m0/s1
InChIKeyWKQDZADMHFVJOX-KRWDZBQOSA-N
MW425.37 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97177305) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID97177305
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Nametert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(Br)cc1)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29BrN2O3/c1-5-22(14-15-9-11-16(21)12-10-15)18(24)17-8-6-7-13-23(17)19(25)26-20(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3/t17-/m0/s1
InChIKeyWKQDZADMHFVJOX-KRWDZBQOSA-N
XLogP4.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
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 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87127388
1-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 146086260
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate (CID 97177305) is tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate is CCN(Cc1ccc(Br)cc1)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is WKQDZADMHFVJOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-5-22(14-15-9-11-16(21)12-10-15)18(24)17-8-6-7-13-23(17)19(25)26-20(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97177305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).