ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C16H25NO4 — CID 58153300

IUPACethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N(CC1=CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)12(2)17(11-13-9-7-8-10-13)15(19)21-16(3,4)5/h7-9,12H,6,10-11H2,1-5H3/t12-/m0/s1
InChIKeyBGZVCHOGEJTBJT-LBPRGKRZSA-N
MW295.38 g/mol
LogP3.06
Rot. Bonds5

About ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 58153300) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID58153300
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N(CC1=CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)12(2)17(11-13-9-7-8-10-13)15(19)21-16(3,4)5/h7-9,12H,6,10-11H2,1-5H3/t12-/m0/s1
InChIKeyBGZVCHOGEJTBJT-LBPRGKRZSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 58153300) is ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)[C@H](C)N(CC1=CC=CC1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is BGZVCHOGEJTBJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-20-14(18)12(2)17(11-13-9-7-8-10-13)15(19)21-16(3,4)5/h7-9,12H,6,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 295.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 58153300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).