methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate

C16H25NO5 — CID 10710157

IUPACmethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate
SMILESCOC(=O)C[C@@H](CC1=CC(=O)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-16(2,3)22-15(20)17-12(10-14(19)21-4)8-11-6-5-7-13(18)9-11/h9,12H,5-8,10H2,1-4H3,(H,17,20)/t12-/m1/s1
InChIKeyPBPXUSGHGQJJAW-GFCCVEGCSA-N
MW311.38 g/mol
LogP2.51
Rot. Bonds5

About methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate (PubChem CID 10710157) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate
PubChem CID10710157
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate
SMILESCOC(=O)C[C@@H](CC1=CC(=O)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-16(2,3)22-15(20)17-12(10-14(19)21-4)8-11-6-5-7-13(18)9-11/h9,12H,5-8,10H2,1-4H3,(H,17,20)/t12-/m1/s1
InChIKeyPBPXUSGHGQJJAW-GFCCVEGCSA-N
XLogP2.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate?
The IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate (CID 10710157) is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate is COC(=O)C[C@@H](CC1=CC(=O)CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate?
The InChIKey is PBPXUSGHGQJJAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25NO5/c1-16(2,3)22-15(20)17-12(10-14(19)21-4)8-11-6-5-7-13(18)9-11/h9,12H,5-8,10H2,1-4H3,(H,17,20)/t12-/m1/s1.
What are the key properties of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate?
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate has a molecular weight of 311.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 10710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).