tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21ClN2O5 — CID 89060728

IUPACtert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)=C(C(=O)c2cc(Cl)c(O)cc2O)C1
InChIInChI=1S/C17H21ClN2O5/c1-17(2,3)25-16(24)20-5-4-12(19)10(8-20)15(23)9-6-11(18)14(22)7-13(9)21/h6-7,21-22H,4-5,8,19H2,1-3H3
InChIKeyNAYARUKCQZHPRP-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89060728) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID89060728
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)=C(C(=O)c2cc(Cl)c(O)cc2O)C1
InChIInChI=1S/C17H21ClN2O5/c1-17(2,3)25-16(24)20-5-4-12(19)10(8-20)15(23)9-6-11(18)14(22)7-13(9)21/h6-7,21-22H,4-5,8,19H2,1-3H3
InChIKeyNAYARUKCQZHPRP-UHFFFAOYSA-N
XLogP2.79
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163617760
tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155731957
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 89060728) is tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)=C(C(=O)c2cc(Cl)c(O)cc2O)C1.
What is the InChIKey of tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NAYARUKCQZHPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-17(2,3)25-16(24)20-5-4-12(19)10(8-20)15(23)9-6-11(18)14(22)7-13(9)21/h6-7,21-22H,4-5,8,19H2,1-3H3.
What are the key properties of tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89060728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).