(Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one

C19H31N3O3 — CID 174009035

IUPAC(Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one
SMILESC=CC(=O)N1CC(O[C@@H](C)C/C=C\C(=O)N2CC(N(C)C(C)C)C2)C1
InChIInChI=1S/C19H31N3O3/c1-6-18(23)22-12-17(13-22)25-15(4)8-7-9-19(24)21-10-16(11-21)20(5)14(2)3/h6-7,9,14-17H,1,8,10-13H2,2-5H3/b9-7-/t15-/m0/s1
InChIKeyVMQMBVONBTTXOQ-VIHMKRCTSA-N
MW349.48 g/mol
LogP1.29
Rot. Bonds8

About (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one

(Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one (PubChem CID 174009035) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one.

Molecular Properties

Compound Name(Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one
PubChem CID174009035
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one
SMILESC=CC(=O)N1CC(O[C@@H](C)C/C=C\C(=O)N2CC(N(C)C(C)C)C2)C1
InChIInChI=1S/C19H31N3O3/c1-6-18(23)22-12-17(13-22)25-15(4)8-7-9-19(24)21-10-16(11-21)20(5)14(2)3/h6-7,9,14-17H,1,8,10-13H2,2-5H3/b9-7-/t15-/m0/s1
InChIKeyVMQMBVONBTTXOQ-VIHMKRCTSA-N
XLogP1.29
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one
CID 142387019
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406902
1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
CID 170360550
tert-butyl N-methyl-N-(1-prop-2-enoylazetidin-3-yl)carbamate
CID 146121110
(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
CID 152978167
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one
CID 174010387
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706

Frequently Asked Questions

What is the IUPAC name of (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one?
The IUPAC name of (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one (CID 174009035) is (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one.
What is the SMILES notation for (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one?
The canonical SMILES for (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one is C=CC(=O)N1CC(O[C@@H](C)C/C=C\C(=O)N2CC(N(C)C(C)C)C2)C1.
What is the InChIKey of (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one?
The InChIKey is VMQMBVONBTTXOQ-VIHMKRCTSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-6-18(23)22-12-17(13-22)25-15(4)8-7-9-19(24)21-10-16(11-21)20(5)14(2)3/h6-7,9,14-17H,1,8,10-13H2,2-5H3/b9-7-/t15-/m0/s1.
What are the key properties of (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one?
(Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one has a molecular weight of 349.48 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-1-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]-5-(1-prop-2-enoylazetidin-3-yl)oxyhex-2-en-1-one is sourced from PubChem (CID 174009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).