ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate

C16H16ClNO3 — CID 124926402

IUPACethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1=C[C@H](C2CC2)c2cc(Cl)c(N)cc2C1=O
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(20)12-5-9(8-3-4-8)10-6-13(17)14(18)7-11(10)15(12)19/h5-9H,2-4,18H2,1H3/t9-/m1/s1
InChIKeyILFLOMURBOWDNW-SECBINFHSA-N
MW305.76 g/mol
LogP3.10
Rot. Bonds3

About ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate

ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate (PubChem CID 124926402) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
PubChem CID124926402
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1=C[C@H](C2CC2)c2cc(Cl)c(N)cc2C1=O
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(20)12-5-9(8-3-4-8)10-6-13(17)14(18)7-11(10)15(12)19/h5-9H,2-4,18H2,1H3/t9-/m1/s1
InChIKeyILFLOMURBOWDNW-SECBINFHSA-N
XLogP3.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
CID 169345565
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 2,4,6-trichlorobenzoate
CID 91733956
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
(5-amino-4-chloro-2-methylphenyl) ethyl carbonate
CID 46856388

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate (CID 124926402) is ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate is CCOC(=O)C1=C[C@H](C2CC2)c2cc(Cl)c(N)cc2C1=O.
What is the InChIKey of ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
The InChIKey is ILFLOMURBOWDNW-SECBINFHSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-21-16(20)12-5-9(8-3-4-8)10-6-13(17)14(18)7-11(10)15(12)19/h5-9H,2-4,18H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-7-amino-6-chloro-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate is sourced from PubChem (CID 124926402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).