butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate

C21H40N2O4 — CID 164737796

IUPACbutyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
SMILESCCCCCC[C@@H](CCC(=O)OCCCC)OC(=O)NCCN1CCCC1
InChIInChI=1S/C21H40N2O4/c1-3-5-7-8-11-19(12-13-20(24)26-18-6-4-2)27-21(25)22-14-17-23-15-9-10-16-23/h19H,3-18H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyUHPVZGOAPKQWGJ-IBGZPJMESA-N
MW384.56 g/mol
LogP4.27
Rot. Bonds15

About butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate

butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate (PubChem CID 164737796) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate.

Molecular Properties

Compound Namebutyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
PubChem CID164737796
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Namebutyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
SMILESCCCCCC[C@@H](CCC(=O)OCCCC)OC(=O)NCCN1CCCC1
InChIInChI=1S/C21H40N2O4/c1-3-5-7-8-11-19(12-13-20(24)26-18-6-4-2)27-21(25)22-14-17-23-15-9-10-16-23/h19H,3-18H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyUHPVZGOAPKQWGJ-IBGZPJMESA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
CID 164591069
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
CID 164591155
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate
CID 176710466
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(3-pentyloctyl) heptanedioate
CID 170736395
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen
CID 176710487
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
The IUPAC name of butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate (CID 164737796) is butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate.
What is the SMILES notation for butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
The canonical SMILES for butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate is CCCCCC[C@@H](CCC(=O)OCCCC)OC(=O)NCCN1CCCC1.
What is the InChIKey of butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
The InChIKey is UHPVZGOAPKQWGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H40N2O4/c1-3-5-7-8-11-19(12-13-20(24)26-18-6-4-2)27-21(25)22-14-17-23-15-9-10-16-23/h19H,3-18H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate has a molecular weight of 384.56 g/mol, XLogP of 4.27, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate is sourced from PubChem (CID 164737796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).