methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate

C19H21NO4 — CID 127049426

IUPACmethyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21NO4/c1-23-19(22)15-9-16(20)18(21)17(10-15)24-11-12-6-7-13-4-2-3-5-14(13)8-12/h2-9,16-18,21H,10-11,20H2,1H3/t16-,17+,18+/m0/s1
InChIKeyYECKVFUJDPTXED-RCCFBDPRSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds4

About methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate

methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate (PubChem CID 127049426) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate
PubChem CID127049426
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21NO4/c1-23-19(22)15-9-16(20)18(21)17(10-15)24-11-12-6-7-13-4-2-3-5-14(13)8-12/h2-9,16-18,21H,10-11,20H2,1H3/t16-,17+,18+/m0/s1
InChIKeyYECKVFUJDPTXED-RCCFBDPRSA-N
XLogP1.92
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
2-(naphthalen-2-ylmethoxycarbonyl)benzoate
CID 71333612
methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
CID 76554597
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
2-amino-5-(1-methylpyrazol-4-yl)-N-[(1S,2S)-2-(naphthalen-2-ylmethoxy)cyclopentyl]pyridine-3-carboxamide
CID 126644649
iodo 2-naphthalen-2-ylacetate
CID 129274840
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl 3,5-dimethoxybenzoate;hydrochloride
CID 22128540
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate (CID 127049426) is methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate is COC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1.
What is the InChIKey of methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate?
The InChIKey is YECKVFUJDPTXED-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-19(22)15-9-16(20)18(21)17(10-15)24-11-12-6-7-13-4-2-3-5-14(13)8-12/h2-9,16-18,21H,10-11,20H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate?
methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 127049426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).