benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate

C22H25ClN4O5 — CID 86605962

IUPACbenzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1nc(N2C[C@H](NC(=O)OCc3ccccc3)CC2=O)ccc1NC(=O)COCCCl
InChIInChI=1S/C22H25ClN4O5/c1-15-18(26-20(28)14-31-10-9-23)7-8-19(24-15)27-12-17(11-21(27)29)25-22(30)32-13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,25,30)(H,26,28)/t17-/m1/s1
InChIKeyUPGOTOHYZQLOSD-QGZVFWFLSA-N
MW460.92 g/mol
LogP2.62
Rot. Bonds9

About benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate

benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 86605962) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID86605962
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Namebenzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1nc(N2C[C@H](NC(=O)OCc3ccccc3)CC2=O)ccc1NC(=O)COCCCl
InChIInChI=1S/C22H25ClN4O5/c1-15-18(26-20(28)14-31-10-9-23)7-8-19(24-15)27-12-17(11-21(27)29)25-22(30)32-13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,25,30)(H,26,28)/t17-/m1/s1
InChIKeyUPGOTOHYZQLOSD-QGZVFWFLSA-N
XLogP2.62
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate (CID 86605962) is benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate is Cc1nc(N2C[C@H](NC(=O)OCc3ccccc3)CC2=O)ccc1NC(=O)COCCCl.
What is the InChIKey of benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is UPGOTOHYZQLOSD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-15-18(26-20(28)14-31-10-9-23)7-8-19(24-15)27-12-17(11-21(27)29)25-22(30)32-13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,25,30)(H,26,28)/t17-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 460.92 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[5-[[2-(2-chloroethoxy)acetyl]amino]-6-methyl-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86605962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).