methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate

C11H17NO3 — CID 118048956

IUPACmethyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate
SMILESC=CC(=O)N[C@H]1C[C@@H](C(=O)OC)C[C@H]1C
InChIInChI=1S/C11H17NO3/c1-4-10(13)12-9-6-8(5-7(9)2)11(14)15-3/h4,7-9H,1,5-6H2,2-3H3,(H,12,13)/t7-,8+,9+/m1/s1
InChIKeyYHNJLIPRFRQTGJ-VGMNWLOBSA-N
MW211.26 g/mol
LogP0.88
Rot. Bonds3

About methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate

methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate (PubChem CID 118048956) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate
PubChem CID118048956
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate
SMILESC=CC(=O)N[C@H]1C[C@@H](C(=O)OC)C[C@H]1C
InChIInChI=1S/C11H17NO3/c1-4-10(13)12-9-6-8(5-7(9)2)11(14)15-3/h4,7-9H,1,5-6H2,2-3H3,(H,12,13)/t7-,8+,9+/m1/s1
InChIKeyYHNJLIPRFRQTGJ-VGMNWLOBSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate (CID 118048956) is methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate is C=CC(=O)N[C@H]1C[C@@H](C(=O)OC)C[C@H]1C.
What is the InChIKey of methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate?
The InChIKey is YHNJLIPRFRQTGJ-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-10(13)12-9-6-8(5-7(9)2)11(14)15-3/h4,7-9H,1,5-6H2,2-3H3,(H,12,13)/t7-,8+,9+/m1/s1.
What are the key properties of methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate?
methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S)-3-methyl-4-(prop-2-enoylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 118048956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).