methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate

C12H21NO4 — CID 58509463

IUPACmethyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N[C@@H](C)CO)CC1
InChIInChI=1S/C12H21NO4/c1-8(7-14)13-11(15)9-3-5-10(6-4-9)12(16)17-2/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9?,10?/m0/s1
InChIKeyKNGLEZKVHRDVDN-IDKOKCKLSA-N
MW243.30 g/mol
LogP0.46
Rot. Bonds4

About methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 58509463) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID58509463
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N[C@@H](C)CO)CC1
InChIInChI=1S/C12H21NO4/c1-8(7-14)13-11(15)9-3-5-10(6-4-9)12(16)17-2/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9?,10?/m0/s1
InChIKeyKNGLEZKVHRDVDN-IDKOKCKLSA-N
XLogP0.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 58509463) is methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N[C@@H](C)CO)CC1.
What is the InChIKey of methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is KNGLEZKVHRDVDN-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(7-14)13-11(15)9-3-5-10(6-4-9)12(16)17-2/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9?,10?/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58509463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).