(1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C16H16F3NO4 — CID 10126423

IUPAC(1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESN[C@@]1(C(=O)OCc2ccccc2C(F)(F)F)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)10-4-2-1-3-8(10)7-24-14(23)15(20)6-5-9-11(12(9)15)13(21)22/h1-4,9,11-12H,5-7,20H2,(H,21,22)/t9-,11-,12-,15-/m0/s1
InChIKeyQKSRXPHPGQMPNQ-OXUWNYNTSA-N
MW343.30 g/mol
LogP2.19
Rot. Bonds4

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

(1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 10126423) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID10126423
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name(1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESN[C@@]1(C(=O)OCc2ccccc2C(F)(F)F)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)10-4-2-1-3-8(10)7-24-14(23)15(20)6-5-9-11(12(9)15)13(21)22/h1-4,9,11-12H,5-7,20H2,(H,21,22)/t9-,11-,12-,15-/m0/s1
InChIKeyQKSRXPHPGQMPNQ-OXUWNYNTSA-N
XLogP2.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.19
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-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 10126423) is (1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid is N[C@@]1(C(=O)OCc2ccccc2C(F)(F)F)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-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is QKSRXPHPGQMPNQ-OXUWNYNTSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)10-4-2-1-3-8(10)7-24-14(23)15(20)6-5-9-11(12(9)15)13(21)22/h1-4,9,11-12H,5-7,20H2,(H,21,22)/t9-,11-,12-,15-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,2S,5R,6S)-2-amino-2-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 2.19, 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-(trifluoromethyl)phenyl]methoxycarbonyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 10126423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).