tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate

C18H29NO2 — CID 146222834

IUPACtert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate
SMILESCC1C=C(CN2C[C@H](C)C2CC(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C18H29NO2/c1-13-7-6-8-15(9-13)12-19-11-14(2)16(19)10-17(20)21-18(3,4)5/h6,8-9,13-14,16H,7,10-12H2,1-5H3/t13?,14-,16?/m0/s1
InChIKeyOMNJMGBTVCAGJG-BBBYJDLNSA-N
MW291.44 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate

tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate (PubChem CID 146222834) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate
PubChem CID146222834
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate
SMILESCC1C=C(CN2C[C@H](C)C2CC(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C18H29NO2/c1-13-7-6-8-15(9-13)12-19-11-14(2)16(19)10-17(20)21-18(3,4)5/h6,8-9,13-14,16H,7,10-12H2,1-5H3/t13?,14-,16?/m0/s1
InChIKeyOMNJMGBTVCAGJG-BBBYJDLNSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate with MolForge

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Related Compounds

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N-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]acetamide
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tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
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tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate
CID 147081374
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
CID 150057863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate (CID 146222834) is tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate is CC1C=C(CN2C[C@H](C)C2CC(=O)OC(C)(C)C)C=CC1.
What is the InChIKey of tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate?
The InChIKey is OMNJMGBTVCAGJG-BBBYJDLNSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-7-6-8-15(9-13)12-19-11-14(2)16(19)10-17(20)21-18(3,4)5/h6,8-9,13-14,16H,7,10-12H2,1-5H3/t13?,14-,16?/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate?
tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate has a molecular weight of 291.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-methyl-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]azetidin-2-yl]acetate is sourced from PubChem (CID 146222834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).