ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate

C14H23NO4 — CID 118156831

IUPACethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate
SMILESCCOC(=O)[C@@H](NC=O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1
InChIInChI=1S/C14H23NO4/c1-3-18-14(17)13(15-8-16)11-6-9(2)19-12(7-11)10-4-5-10/h8-13H,3-7H2,1-2H3,(H,15,16)/t9-,11+,12+,13+/m1/s1
InChIKeySBZUJBNSIRZMCS-IXOXFDKPSA-N
MW269.34 g/mol
LogP1.26
Rot. Bonds6

About ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate

ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate (PubChem CID 118156831) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate
PubChem CID118156831
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate
SMILESCCOC(=O)[C@@H](NC=O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1
InChIInChI=1S/C14H23NO4/c1-3-18-14(17)13(15-8-16)11-6-9(2)19-12(7-11)10-4-5-10/h8-13H,3-7H2,1-2H3,(H,15,16)/t9-,11+,12+,13+/m1/s1
InChIKeySBZUJBNSIRZMCS-IXOXFDKPSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-cyclopropyl-6-methyloxan-4-yl)-2-formamidoacetate
CID 123412216
ethyl 2-formamido-2-(oxan-4-yl)acetate
CID 86612132
ethyl 2-cycloheptyl-2-formamidoacetate
CID 163197902
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate
CID 158711138
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
CID 90144002
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetate
CID 90143979
ethyl 2-formamido-3-hydroxy-3-(4-methylcyclohexyl)propanoate
CID 66204905
ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
CID 160838383
ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
CID 66205924
ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate
CID 101136322
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate?
The IUPAC name of ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate (CID 118156831) is ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate.
What is the SMILES notation for ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate?
The canonical SMILES for ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate is CCOC(=O)[C@@H](NC=O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.
What is the InChIKey of ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate?
The InChIKey is SBZUJBNSIRZMCS-IXOXFDKPSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-18-14(17)13(15-8-16)11-6-9(2)19-12(7-11)10-4-5-10/h8-13H,3-7H2,1-2H3,(H,15,16)/t9-,11+,12+,13+/m1/s1.
What are the key properties of ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate?
ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate has a molecular weight of 269.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate is sourced from PubChem (CID 118156831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).