methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate

C15H22N2O3 — CID 10062102

IUPACmethyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
SMILESCOC(=O)c1cc2n(c1CCCCNC(C)=O)CCC2
InChIInChI=1S/C15H22N2O3/c1-11(18)16-8-4-3-7-14-13(15(19)20-2)10-12-6-5-9-17(12)14/h10H,3-9H2,1-2H3,(H,16,18)
InChIKeyVXFIXMKVVNGGGB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.68
Rot. Bonds6

About methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate

methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate (PubChem CID 10062102) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
PubChem CID10062102
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
SMILESCOC(=O)c1cc2n(c1CCCCNC(C)=O)CCC2
InChIInChI=1S/C15H22N2O3/c1-11(18)16-8-4-3-7-14-13(15(19)20-2)10-12-6-5-9-17(12)14/h10H,3-9H2,1-2H3,(H,16,18)
InChIKeyVXFIXMKVVNGGGB-UHFFFAOYSA-N
XLogP1.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
The IUPAC name of methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate (CID 10062102) is methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
The canonical SMILES for methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate is COC(=O)c1cc2n(c1CCCCNC(C)=O)CCC2.
What is the InChIKey of methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
The InChIKey is VXFIXMKVVNGGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(18)16-8-4-3-7-14-13(15(19)20-2)10-12-6-5-9-17(12)14/h10H,3-9H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate?
methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetamidobutyl)-6,7-dihydro-5H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 10062102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).