tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate

C22H31BrN2O5 — CID 146612717

IUPACtert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)CN(Cc1ccccc1Br)C(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31BrN2O5/c1-21(2,3)30-20(28)24-12-10-22(4,11-13-24)19(27)25(15-18(26)29-5)14-16-8-6-7-9-17(16)23/h6-9H,10-15H2,1-5H3
InChIKeyOVOTXRWIXBCSRM-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 146612717) has the molecular formula C22H31BrN2O5 and a molecular weight of 483.40 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate
PubChem CID146612717
Molecular FormulaC22H31BrN2O5
Molecular Weight483.40 g/mol
Exact Mass482.14
IUPAC Nametert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)CN(Cc1ccccc1Br)C(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31BrN2O5/c1-21(2,3)30-20(28)24-12-10-22(4,11-13-24)19(27)25(15-18(26)29-5)14-16-8-6-7-9-17(16)23/h6-9H,10-15H2,1-5H3
InChIKeyOVOTXRWIXBCSRM-UHFFFAOYSA-N
XLogP3.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
tert-butyl 4-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71911150
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate
CID 15850389
4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
CID 155385231
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740
tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 142942011
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate (CID 146612717) is tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate is COC(=O)CN(Cc1ccccc1Br)C(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is OVOTXRWIXBCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O5/c1-21(2,3)30-20(28)24-12-10-22(4,11-13-24)19(27)25(15-18(26)29-5)14-16-8-6-7-9-17(16)23/h6-9H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 483.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromophenyl)methyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 146612717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).