tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate

C20H29ClN2O5 — CID 71909700

IUPACtert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCOc1cc(OC)c(NC(=O)C2(C)CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C20H29ClN2O5/c1-19(2,3)28-18(25)23-9-7-20(4,8-10-23)17(24)22-14-11-13(21)15(26-5)12-16(14)27-6/h11-12H,7-10H2,1-6H3,(H,22,24)
InChIKeyKLMNNPBXWYNWEN-UHFFFAOYSA-N
MW412.91 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 71909700) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
PubChem CID71909700
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCOc1cc(OC)c(NC(=O)C2(C)CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C20H29ClN2O5/c1-19(2,3)28-18(25)23-9-7-20(4,8-10-23)17(24)22-14-11-13(21)15(26-5)12-16(14)27-6/h11-12H,7-10H2,1-6H3,(H,22,24)
InChIKeyKLMNNPBXWYNWEN-UHFFFAOYSA-N
XLogP4.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4-[(3-tert-butylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 86635224
tert-butyl 4-[(3-carbamoylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71911196
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 100623657
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
CID 100654268
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate (CID 71909700) is tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate is COc1cc(OC)c(NC(=O)C2(C)CCN(C(=O)OC(C)(C)C)CC2)cc1Cl.
What is the InChIKey of tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is KLMNNPBXWYNWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-19(2,3)28-18(25)23-9-7-20(4,8-10-23)17(24)22-14-11-13(21)15(26-5)12-16(14)27-6/h11-12H,7-10H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 412.91 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 71909700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).