benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate

C24H26N2O4 — CID 22159343

IUPACbenzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)c(C)n1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H26N2O4/c1-18-15-22(23(27)29-16-20-9-5-3-6-10-20)19(2)26(18)14-13-25-24(28)30-17-21-11-7-4-8-12-21/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyCSJRXZWJKFHSKN-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.39
Rot. Bonds8

About benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate

benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate (PubChem CID 22159343) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
PubChem CID22159343
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namebenzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)c(C)n1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H26N2O4/c1-18-15-22(23(27)29-16-20-9-5-3-6-10-20)19(2)26(18)14-13-25-24(28)30-17-21-11-7-4-8-12-21/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
InChIKeyCSJRXZWJKFHSKN-UHFFFAOYSA-N
XLogP4.39
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(3-deuteriopropyl)carbamate
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benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
benzyl N-[2-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl]carbamate
CID 142183925
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-[2-(3-phenylmethoxyazetidin-1-yl)ethyl]carbamate
CID 137333145
benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate?
The IUPAC name of benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate (CID 22159343) is benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate is Cc1cc(C(=O)OCc2ccccc2)c(C)n1CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate?
The InChIKey is CSJRXZWJKFHSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-18-15-22(23(27)29-16-20-9-5-3-6-10-20)19(2)26(18)14-13-25-24(28)30-17-21-11-7-4-8-12-21/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate?
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 22159343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).