(1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine

C15H26N2O — CID 7232085

IUPAC(1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine
SMILESC=CCON=C1C[C@H]2[C@H](C[C@@]1(C)N(C)C)C2(C)C
InChIInChI=1S/C15H26N2O/c1-7-8-18-16-13-9-11-12(14(11,2)3)10-15(13,4)17(5)6/h7,11-12H,1,8-10H2,2-6H3/t11-,12-,15+/m0/s1
InChIKeyKDOWIRPIALEFSJ-SLEUVZQESA-N
MW250.39 g/mol
LogP2.93
Rot. Bonds4

About (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine

(1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine (PubChem CID 7232085) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine.

Molecular Properties

Compound Name(1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine
PubChem CID7232085
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine
SMILESC=CCON=C1C[C@H]2[C@H](C[C@@]1(C)N(C)C)C2(C)C
InChIInChI=1S/C15H26N2O/c1-7-8-18-16-13-9-11-12(14(11,2)3)10-15(13,4)17(5)6/h7,11-12H,1,8-10H2,2-6H3/t11-,12-,15+/m0/s1
InChIKeyKDOWIRPIALEFSJ-SLEUVZQESA-N
XLogP2.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine?
The IUPAC name of (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine (CID 7232085) is (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine.
What is the SMILES notation for (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine?
The canonical SMILES for (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine is C=CCON=C1C[C@H]2[C@H](C[C@@]1(C)N(C)C)C2(C)C.
What is the InChIKey of (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine?
The InChIKey is KDOWIRPIALEFSJ-SLEUVZQESA-N. The full InChI is InChI=1S/C15H26N2O/c1-7-8-18-16-13-9-11-12(14(11,2)3)10-15(13,4)17(5)6/h7,11-12H,1,8-10H2,2-6H3/t11-,12-,15+/m0/s1.
What are the key properties of (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine?
(1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine has a molecular weight of 250.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4Z,6S)-N,N,3,7,7-pentamethyl-4-prop-2-enoxyiminobicyclo[4.1.0]heptan-3-amine is sourced from PubChem (CID 7232085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).