trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate

C18H33NO3 — CID 177480938

IUPACtrans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
SMILESCCCCCCCCCCCC(=O)N[C@H]1CC[C@@H]1C(=O)OC
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-8-9-10-11-12-17(20)19-16-14-13-15(16)18(21)22-2/h15-16H,3-14H2,1-2H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyVFWKZKIDYLCZNS-HOTGVXAUSA-N
MW311.47 g/mol
LogP3.98
Rot. Bonds12

About trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate

trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate (PubChem CID 177480938) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
PubChem CID177480938
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametrans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
SMILESCCCCCCCCCCCC(=O)N[C@H]1CC[C@@H]1C(=O)OC
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-8-9-10-11-12-17(20)19-16-14-13-15(16)18(21)22-2/h15-16H,3-14H2,1-2H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyVFWKZKIDYLCZNS-HOTGVXAUSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

beta-Alanine, N-capryloyl-, isohexyl ester
CID 91714436
Tridecanoic acid, 3-(acetylamino)-12-methyl-, methyl ester
CID 568418
Tetradecanoic acid, 3-(acetylamino)-12-methyl-, methyl ester
CID 568420
Methyl 3-(dodecanoylamino)-5-methylhexanoate
CID 88493090
methyl (3R)-3-(dodecanoylamino)-5-methylhexanoate
CID 88493091
Methyl 5-(octadecanoylamino)pentanoate
CID 155660844
Methyl 5-(hexadecanoylamino)pentanoate
CID 155660846
Methyl 2-acetamidocyclobutane-1-carboxylate
CID 163622472
Methyl 3-(hexadecanoylamino)cyclobutane-1-carboxylate
CID 170630664
2-[3-(Octadecanoylamino)cyclobutyl]acetic acid
CID 172523084
Methyl 5-(tridecanoylamino)pentanoate
CID 101398460
(2S)-2-(dodecanoylamino)cyclobutane-1-carboxylic acid
CID 122384642

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate (CID 177480938) is trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate is CCCCCCCCCCCC(=O)N[C@H]1CC[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate?
The InChIKey is VFWKZKIDYLCZNS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-4-5-6-7-8-9-10-11-12-17(20)19-16-14-13-15(16)18(21)22-2/h15-16H,3-14H2,1-2H3,(H,19,20)/t15-,16-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate?
trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 177480938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).