trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate

C17H18N2O4 — CID 3247344

IUPACtrans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-10-8-14(19-23-10)16(20)18-15(11-6-4-3-5-7-11)12-9-13(12)17(21)22-2/h3-8,12-13,15H,9H2,1-2H3,(H,18,20)/t12-,13-,15+/m0/s1
InChIKeyFXLNQUDIGMZOBX-KCQAQPDRSA-N
MW314.34 g/mol
LogP2.26
Rot. Bonds5

About trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate (PubChem CID 3247344) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
PubChem CID3247344
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nametrans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-10-8-14(19-23-10)16(20)18-15(11-6-4-3-5-7-11)12-9-13(12)17(21)22-2/h3-8,12-13,15H,9H2,1-2H3,(H,18,20)/t12-,13-,15+/m0/s1
InChIKeyFXLNQUDIGMZOBX-KCQAQPDRSA-N
XLogP2.26
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate (CID 3247344) is trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
The InChIKey is FXLNQUDIGMZOBX-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-8-14(19-23-10)16(20)18-15(11-6-4-3-5-7-11)12-9-13(12)17(21)22-2/h3-8,12-13,15H,9H2,1-2H3,(H,18,20)/t12-,13-,15+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3247344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).