tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate

C18H25BrN2O3 — CID 12027636

IUPACtert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)16(22)20(4)15-8-6-5-7-14(15)19/h5-8,13H,9-12H2,1-4H3
InChIKeyPOIFVSQSUSSDPK-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 12027636) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID12027636
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)16(22)20(4)15-8-6-5-7-14(15)19/h5-8,13H,9-12H2,1-4H3
InChIKeyPOIFVSQSUSSDPK-UHFFFAOYSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 69265940
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
tert-butyl 4-[2,3-dihydro-1H-inden-1-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 42941581
tert-butyl 4-[methyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 67032405
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 4-[(4-chlorophenoxy)-phenylcarbamoyl]piperidine-1-carboxylate
CID 87136188
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate (CID 12027636) is tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate is CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br.
What is the InChIKey of tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is POIFVSQSUSSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)16(22)20(4)15-8-6-5-7-14(15)19/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 12027636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).