(1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride

C17H22ClNO4 — CID 10286707

IUPAC(1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
SMILESCc1ccc(C)c(COC(=O)[C@]2(N)CC[C@H]3[C@H](C(=O)O)[C@H]32)c1.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-9-3-4-10(2)11(7-9)8-22-16(21)17(18)6-5-12-13(14(12)17)15(19)20;/h3-4,7,12-14H,5-6,8,18H2,1-2H3,(H,19,20);1H/t12-,13-,14-,17-;/m0./s1
InChIKeyVYLKCYCXGJBRSX-PGKYVIAHSA-N
MW339.82 g/mol
LogP2.21
Rot. Bonds4

About (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride

(1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride (PubChem CID 10286707) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
PubChem CID10286707
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name(1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
SMILESCc1ccc(C)c(COC(=O)[C@]2(N)CC[C@H]3[C@H](C(=O)O)[C@H]32)c1.Cl
InChIInChI=1S/C17H21NO4.ClH/c1-9-3-4-10(2)11(7-9)8-22-16(21)17(18)6-5-12-13(14(12)17)15(19)20;/h3-4,7,12-14H,5-6,8,18H2,1-2H3,(H,19,20);1H/t12-,13-,14-,17-;/m0./s1
InChIKeyVYLKCYCXGJBRSX-PGKYVIAHSA-N
XLogP2.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The IUPAC name of (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride (CID 10286707) is (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride is Cc1ccc(C)c(COC(=O)[C@]2(N)CC[C@H]3[C@H](C(=O)O)[C@H]32)c1.Cl.
What is the InChIKey of (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The InChIKey is VYLKCYCXGJBRSX-PGKYVIAHSA-N. The full InChI is InChI=1S/C17H21NO4.ClH/c1-9-3-4-10(2)11(7-9)8-22-16(21)17(18)6-5-12-13(14(12)17)15(19)20;/h3-4,7,12-14H,5-6,8,18H2,1-2H3,(H,19,20);1H/t12-,13-,14-,17-;/m0./s1.
What are the key properties of (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
(1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2-amino-2-[(2,5-dimethylphenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 10286707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).