1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate

C26H50N2O6 — CID 175155404

IUPAC1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate
SMILESCCCCCCCCCCCCC(CCC(=O)OC(CO)CO)OC(=O)NCC1CCCN1C
InChIInChI=1S/C26H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-15-23(16-17-25(31)33-24(20-29)21-30)34-26(32)27-19-22-14-13-18-28(22)2/h22-24,29-30H,3-21H2,1-2H3,(H,27,32)
InChIKeyJPYYMEQQNORQRW-UHFFFAOYSA-N
MW486.69 g/mol
LogP4.16
Rot. Bonds20

About 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate

1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate (PubChem CID 175155404) has the molecular formula C26H50N2O6 and a molecular weight of 486.69 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate
PubChem CID175155404
Molecular FormulaC26H50N2O6
Molecular Weight486.69 g/mol
Exact Mass486.37
IUPAC Name1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate
SMILESCCCCCCCCCCCCC(CCC(=O)OC(CO)CO)OC(=O)NCC1CCCN1C
InChIInChI=1S/C26H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-15-23(16-17-25(31)33-24(20-29)21-30)34-26(32)27-19-22-14-13-18-28(22)2/h22-24,29-30H,3-21H2,1-2H3,(H,27,32)
InChIKeyJPYYMEQQNORQRW-UHFFFAOYSA-N
XLogP4.16
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate
CID 175359462
[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663865
diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
CID 164814086
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 68767212
undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate
CID 140912964
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
1-hydroxytetradecan-2-yl octanoate
CID 10546211
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate (CID 175155404) is 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate is CCCCCCCCCCCCC(CCC(=O)OC(CO)CO)OC(=O)NCC1CCCN1C.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate?
The InChIKey is JPYYMEQQNORQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-15-23(16-17-25(31)33-24(20-29)21-30)34-26(32)27-19-22-14-13-18-28(22)2/h22-24,29-30H,3-21H2,1-2H3,(H,27,32).
What are the key properties of 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate?
1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate has a molecular weight of 486.69 g/mol, XLogP of 4.16, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate is sourced from PubChem (CID 175155404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).