[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H25NO5 — CID 8820189

IUPAC[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25NO5/c1-12-5-3-4-6-15(12)20-18(21)13(2)25-19(22)14-7-8-16-17(11-14)24-10-9-23-16/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,20,21)/t12-,13-,15+/m1/s1
InChIKeyNGKWVPZDNFXGRL-NFAWXSAZSA-N
MW347.41 g/mol
LogP2.70
Rot. Bonds4

About [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 8820189) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID8820189
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25NO5/c1-12-5-3-4-6-15(12)20-18(21)13(2)25-19(22)14-7-8-16-17(11-14)24-10-9-23-16/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,20,21)/t12-,13-,15+/m1/s1
InChIKeyNGKWVPZDNFXGRL-NFAWXSAZSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 8820189) is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is NGKWVPZDNFXGRL-NFAWXSAZSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-5-3-4-6-15(12)20-18(21)13(2)25-19(22)14-7-8-16-17(11-14)24-10-9-23-16/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,20,21)/t12-,13-,15+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 8820189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).