tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate

C18H27ClN2O5 — CID 100654268

IUPACtert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
SMILESCOc1cc(OC)c(NC(=O)CC[C@@H](C)NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C18H27ClN2O5/c1-11(20-17(23)26-18(2,3)4)7-8-16(22)21-13-9-12(19)14(24-5)10-15(13)25-6/h9-11H,7-8H2,1-6H3,(H,20,23)(H,21,22)/t11-/m1/s1
InChIKeyNQMRPAOHCRIGTR-LLVKDONJSA-N
MW386.88 g/mol
LogP3.99
Rot. Bonds7

About tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate (PubChem CID 100654268) has the molecular formula C18H27ClN2O5 and a molecular weight of 386.88 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
PubChem CID100654268
Molecular FormulaC18H27ClN2O5
Molecular Weight386.88 g/mol
Exact Mass386.16
IUPAC Nametert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
SMILESCOc1cc(OC)c(NC(=O)CC[C@@H](C)NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C18H27ClN2O5/c1-11(20-17(23)26-18(2,3)4)7-8-16(22)21-13-9-12(19)14(24-5)10-15(13)25-6/h9-11H,7-8H2,1-6H3,(H,20,23)(H,21,22)/t11-/m1/s1
InChIKeyNQMRPAOHCRIGTR-LLVKDONJSA-N
XLogP3.99
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807
N-(5-chloro-2,4-dimethoxyphenyl)-2-propan-2-yloxyacetamide
CID 47410572
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
5-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 82848785
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 23804473
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
3-(tert-butylamino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 60850759
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate (CID 100654268) is tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate is COc1cc(OC)c(NC(=O)CC[C@@H](C)NC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate?
The InChIKey is NQMRPAOHCRIGTR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H27ClN2O5/c1-11(20-17(23)26-18(2,3)4)7-8-16(22)21-13-9-12(19)14(24-5)10-15(13)25-6/h9-11H,7-8H2,1-6H3,(H,20,23)(H,21,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate has a molecular weight of 386.88 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 100654268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).