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

C15H16Cl3NO4 — CID 10172703

IUPAC(1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
SMILESCl.N[C@@]1(C(=O)OCc2c(Cl)cccc2Cl)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H15Cl2NO4.ClH/c16-9-2-1-3-10(17)8(9)6-22-14(21)15(18)5-4-7-11(12(7)15)13(19)20;/h1-3,7,11-12H,4-6,18H2,(H,19,20);1H/t7-,11-,12-,15-;/m0./s1
InChIKeyLWAVVNWVYFSDHP-HKNORYABSA-N
MW380.66 g/mol
LogP2.90
Rot. Bonds4

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

(1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride (PubChem CID 10172703) has the molecular formula C15H16Cl3NO4 and a molecular weight of 380.66 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
PubChem CID10172703
Molecular FormulaC15H16Cl3NO4
Molecular Weight380.66 g/mol
Exact Mass379.01
IUPAC Name(1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
SMILESCl.N[C@@]1(C(=O)OCc2c(Cl)cccc2Cl)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H15Cl2NO4.ClH/c16-9-2-1-3-10(17)8(9)6-22-14(21)15(18)5-4-7-11(12(7)15)13(19)20;/h1-3,7,11-12H,4-6,18H2,(H,19,20);1H/t7-,11-,12-,15-;/m0./s1
InChIKeyLWAVVNWVYFSDHP-HKNORYABSA-N
XLogP2.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 52.90
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-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The IUPAC name of (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride (CID 10172703) is (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride is Cl.N[C@@]1(C(=O)OCc2c(Cl)cccc2Cl)CC[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The InChIKey is LWAVVNWVYFSDHP-HKNORYABSA-N. The full InChI is InChI=1S/C15H15Cl2NO4.ClH/c16-9-2-1-3-10(17)8(9)6-22-14(21)15(18)5-4-7-11(12(7)15)13(19)20;/h1-3,7,11-12H,4-6,18H2,(H,19,20);1H/t7-,11-,12-,15-;/m0./s1.
What are the key properties of (1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
(1S,2S,5R,6S)-2-amino-2-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride has a molecular weight of 380.66 g/mol, XLogP of 2.90, 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-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 10172703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).