1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C21H29ClN2O4 — CID 70918383

IUPAC1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(Cl)cc2C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29ClN2O4/c1-6-27-19(25)17-13-24(20(26)28-21(3,4)5)10-9-18(17)23-12-15-7-8-16(22)11-14(15)2/h7-8,11,23H,6,9-10,12-13H2,1-5H3
InChIKeyVOWYBHQXTYKALA-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.20
Rot. Bonds5

About 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 70918383) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID70918383
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(Cl)cc2C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29ClN2O4/c1-6-27-19(25)17-13-24(20(26)28-21(3,4)5)10-9-18(17)23-12-15-7-8-16(22)11-14(15)2/h7-8,11,23H,6,9-10,12-13H2,1-5H3
InChIKeyVOWYBHQXTYKALA-UHFFFAOYSA-N
XLogP4.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 118978304
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 175910597
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 176684654
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59022540
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 67329648
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 70918383) is 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(NCc2ccc(Cl)cc2C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is VOWYBHQXTYKALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c1-6-27-19(25)17-13-24(20(26)28-21(3,4)5)10-9-18(17)23-12-15-7-8-16(22)11-14(15)2/h7-8,11,23H,6,9-10,12-13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 408.93 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 70918383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).