(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene

C14H28N2O2 — CID 162729113

IUPAC(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C\C.C=O.CC.NC[C@@H]1CCNC1=O
InChIInChI=1S/C6H10.C5H10N2O.C2H6.CH2O/c1-4-5-6(2)3;6-3-4-1-2-7-5(4)8;2*1-2/h4-5H,2H2,1,3H3;4H,1-3,6H2,(H,7,8);1-2H3;1H2/b5-4-;;;/t;4-;;/m.0../s1
InChIKeyUWGMQXRRUPULMF-BKMJMUPOSA-N
MW256.39 g/mol
LogP2.06
Rot. Bonds2

About (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene

(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene (PubChem CID 162729113) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene
PubChem CID162729113
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C\C.C=O.CC.NC[C@@H]1CCNC1=O
InChIInChI=1S/C6H10.C5H10N2O.C2H6.CH2O/c1-4-5-6(2)3;6-3-4-1-2-7-5(4)8;2*1-2/h4-5H,2H2,1,3H3;4H,1-3,6H2,(H,7,8);1-2H3;1H2/b5-4-;;;/t;4-;;/m.0../s1
InChIKeyUWGMQXRRUPULMF-BKMJMUPOSA-N
XLogP2.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene?
The IUPAC name of (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene (CID 162729113) is (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene.
What is the SMILES notation for (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene?
The canonical SMILES for (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene is C=C(C)/C=C\C.C=O.CC.NC[C@@H]1CCNC1=O.
What is the InChIKey of (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene?
The InChIKey is UWGMQXRRUPULMF-BKMJMUPOSA-N. The full InChI is InChI=1S/C6H10.C5H10N2O.C2H6.CH2O/c1-4-5-6(2)3;6-3-4-1-2-7-5(4)8;2*1-2/h4-5H,2H2,1,3H3;4H,1-3,6H2,(H,7,8);1-2H3;1H2/b5-4-;;;/t;4-;;/m.0../s1.
What are the key properties of (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene?
(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene has a molecular weight of 256.39 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene is sourced from PubChem (CID 162729113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).