(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine

C12H23NO2 — CID 147197226

IUPAC(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine
SMILESCCC=C[C@H](N)[C@@H]1OC(C)(C)O[C@@H]1CC
InChIInChI=1S/C12H23NO2/c1-5-7-8-9(13)11-10(6-2)14-12(3,4)15-11/h7-11H,5-6,13H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyNVWWZXCVCBOXRX-AXFHLTTASA-N
MW213.32 g/mol
LogP2.21
Rot. Bonds4

About (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine

(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine (PubChem CID 147197226) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine
PubChem CID147197226
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine
SMILESCCC=C[C@H](N)[C@@H]1OC(C)(C)O[C@@H]1CC
InChIInChI=1S/C12H23NO2/c1-5-7-8-9(13)11-10(6-2)14-12(3,4)15-11/h7-11H,5-6,13H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyNVWWZXCVCBOXRX-AXFHLTTASA-N
XLogP2.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine?
The IUPAC name of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine (CID 147197226) is (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine?
The canonical SMILES for (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine is CCC=C[C@H](N)[C@@H]1OC(C)(C)O[C@@H]1CC.
What is the InChIKey of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine?
The InChIKey is NVWWZXCVCBOXRX-AXFHLTTASA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-7-8-9(13)11-10(6-2)14-12(3,4)15-11/h7-11H,5-6,13H2,1-4H3/t9-,10+,11-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine?
(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine has a molecular weight of 213.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-amine is sourced from PubChem (CID 147197226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).