[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate

C26H37NO4 — CID 175497436

IUPAC[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate
SMILESCCCCCCCC(=O)OC12CC3CC(CC(NC(=O)OCc4ccccc4)(C3)C1)C2
InChIInChI=1S/C26H37NO4/c1-2-3-4-5-9-12-23(28)31-26-16-21-13-22(17-26)15-25(14-21,19-26)27-24(29)30-18-20-10-7-6-8-11-20/h6-8,10-11,21-22H,2-5,9,12-19H2,1H3,(H,27,29)
InChIKeyKXMOIHGSSGLHHS-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.91
Rot. Bonds10

About [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate

[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate (PubChem CID 175497436) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate.

Molecular Properties

Compound Name[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate
PubChem CID175497436
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate
SMILESCCCCCCCC(=O)OC12CC3CC(CC(NC(=O)OCc4ccccc4)(C3)C1)C2
InChIInChI=1S/C26H37NO4/c1-2-3-4-5-9-12-23(28)31-26-16-21-13-22(17-26)15-25(14-21,19-26)27-24(29)30-18-20-10-7-6-8-11-20/h6-8,10-11,21-22H,2-5,9,12-19H2,1H3,(H,27,29)
InChIKeyKXMOIHGSSGLHHS-UHFFFAOYSA-N
XLogP5.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl heptadecanoate
CID 522569
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
CID 140853677
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175726804
phenylmethoxycarbonylamino 3-oxooctanoate
CID 140525647
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
1-adamantyl 3-oxooctadecanoate
CID 175526867
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 2-oxodecanoate
CID 18370296

Frequently Asked Questions

What is the IUPAC name of [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate?
The IUPAC name of [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate (CID 175497436) is [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate.
What is the SMILES notation for [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate?
The canonical SMILES for [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate is CCCCCCCC(=O)OC12CC3CC(CC(NC(=O)OCc4ccccc4)(C3)C1)C2.
What is the InChIKey of [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate?
The InChIKey is KXMOIHGSSGLHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-2-3-4-5-9-12-23(28)31-26-16-21-13-22(17-26)15-25(14-21,19-26)27-24(29)30-18-20-10-7-6-8-11-20/h6-8,10-11,21-22H,2-5,9,12-19H2,1H3,(H,27,29).
What are the key properties of [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate?
[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate has a molecular weight of 427.59 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate is sourced from PubChem (CID 175497436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).