ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate

C15H27NO5 — CID 90144002

IUPACethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
SMILESCCCC1C[C@H]([C@H](NC(=O)OC)C(=O)OCC)C[C@H](C)O1
InChIInChI=1S/C15H27NO5/c1-5-7-12-9-11(8-10(3)21-12)13(14(17)20-6-2)16-15(18)19-4/h10-13H,5-9H2,1-4H3,(H,16,18)/t10-,11+,12?,13-/m0/s1
InChIKeyRLXXBMKLEIEDET-HNGCFSAESA-N
MW301.38 g/mol
LogP2.26
Rot. Bonds6

About ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate

ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate (PubChem CID 90144002) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
PubChem CID90144002
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nameethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
SMILESCCCC1C[C@H]([C@H](NC(=O)OC)C(=O)OCC)C[C@H](C)O1
InChIInChI=1S/C15H27NO5/c1-5-7-12-9-11(8-10(3)21-12)13(14(17)20-6-2)16-15(18)19-4/h10-13H,5-9H2,1-4H3,(H,16,18)/t10-,11+,12?,13-/m0/s1
InChIKeyRLXXBMKLEIEDET-HNGCFSAESA-N
XLogP2.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate?
The IUPAC name of ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate (CID 90144002) is ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate is CCCC1C[C@H]([C@H](NC(=O)OC)C(=O)OCC)C[C@H](C)O1.
What is the InChIKey of ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate?
The InChIKey is RLXXBMKLEIEDET-HNGCFSAESA-N. The full InChI is InChI=1S/C15H27NO5/c1-5-7-12-9-11(8-10(3)21-12)13(14(17)20-6-2)16-15(18)19-4/h10-13H,5-9H2,1-4H3,(H,16,18)/t10-,11+,12?,13-/m0/s1.
What are the key properties of ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate?
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate has a molecular weight of 301.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate is sourced from PubChem (CID 90144002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).