[(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

C12H13ClN2O4 — CID 160888294

IUPAC[(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2cc(Cl)ccc2[C@H]1NC(=O)O
InChIInChI=1S/C12H13ClN2O4/c13-7-2-3-8-6(5-7)1-4-9(14-11(16)17)10(8)15-12(18)19/h2-3,5,9-10,14-15H,1,4H2,(H,16,17)(H,18,19)/t9-,10+/m0/s1
InChIKeySNXTWXLGTZIQAA-VHSXEESVSA-N
MW284.70 g/mol
LogP2.23
Rot. Bonds2

About [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

[(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (PubChem CID 160888294) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
PubChem CID160888294
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name[(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2cc(Cl)ccc2[C@H]1NC(=O)O
InChIInChI=1S/C12H13ClN2O4/c13-7-2-3-8-6(5-7)1-4-9(14-11(16)17)10(8)15-12(18)19/h2-3,5,9-10,14-15H,1,4H2,(H,16,17)(H,18,19)/t9-,10+/m0/s1
InChIKeySNXTWXLGTZIQAA-VHSXEESVSA-N
XLogP2.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (CID 160888294) is [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is O=C(O)N[C@H]1CCc2cc(Cl)ccc2[C@H]1NC(=O)O.
What is the InChIKey of [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The InChIKey is SNXTWXLGTZIQAA-VHSXEESVSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-7-2-3-8-6(5-7)1-4-9(14-11(16)17)10(8)15-12(18)19/h2-3,5,9-10,14-15H,1,4H2,(H,16,17)(H,18,19)/t9-,10+/m0/s1.
What are the key properties of [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
[(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid has a molecular weight of 284.70 g/mol, XLogP of 2.23, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(carboxyamino)-6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is sourced from PubChem (CID 160888294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).