methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate

C10H15NO3 — CID 102287247

IUPACmethyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCC1C=CC=C1
InChIInChI=1S/C10H15NO3/c1-14-10(13)9(7-12)11-6-8-4-2-3-5-8/h2-5,8-9,11-12H,6-7H2,1H3/t9-/m0/s1
InChIKeyWBRJUQNKIXAGAS-VIFPVBQESA-N
MW197.23 g/mol
LogP-0.15
Rot. Bonds5

About methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate

methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate (PubChem CID 102287247) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate
PubChem CID102287247
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCC1C=CC=C1
InChIInChI=1S/C10H15NO3/c1-14-10(13)9(7-12)11-6-8-4-2-3-5-8/h2-5,8-9,11-12H,6-7H2,1H3/t9-/m0/s1
InChIKeyWBRJUQNKIXAGAS-VIFPVBQESA-N
XLogP-0.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate (CID 102287247) is methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate is COC(=O)[C@H](CO)NCC1C=CC=C1.
What is the InChIKey of methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate?
The InChIKey is WBRJUQNKIXAGAS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)9(7-12)11-6-8-4-2-3-5-8/h2-5,8-9,11-12H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate?
methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate has a molecular weight of 197.23 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopenta-2,4-dien-1-ylmethylamino)-3-hydroxypropanoate is sourced from PubChem (CID 102287247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).