but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate

C14H21NO3 — CID 95168352

IUPACbut-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate
SMILESC#CCCOC(=O)C[C@H](C)NC(=O)C1CCCC1
InChIInChI=1S/C14H21NO3/c1-3-4-9-18-13(16)10-11(2)15-14(17)12-7-5-6-8-12/h1,11-12H,4-10H2,2H3,(H,15,17)/t11-/m0/s1
InChIKeyAPRFRUOWRDLBNS-NSHDSACASA-N
MW251.33 g/mol
LogP1.64
Rot. Bonds6

About but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate

but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate (PubChem CID 95168352) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate.

Molecular Properties

Compound Namebut-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate
PubChem CID95168352
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namebut-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate
SMILESC#CCCOC(=O)C[C@H](C)NC(=O)C1CCCC1
InChIInChI=1S/C14H21NO3/c1-3-4-9-18-13(16)10-11(2)15-14(17)12-7-5-6-8-12/h1,11-12H,4-10H2,2H3,(H,15,17)/t11-/m0/s1
InChIKeyAPRFRUOWRDLBNS-NSHDSACASA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate?
The IUPAC name of but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate (CID 95168352) is but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate.
What is the SMILES notation for but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate?
The canonical SMILES for but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate is C#CCCOC(=O)C[C@H](C)NC(=O)C1CCCC1.
What is the InChIKey of but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate?
The InChIKey is APRFRUOWRDLBNS-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-9-18-13(16)10-11(2)15-14(17)12-7-5-6-8-12/h1,11-12H,4-10H2,2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate?
but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl (3S)-3-(cyclopentanecarbonylamino)butanoate is sourced from PubChem (CID 95168352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).