[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate

C21H40N2O3 — CID 175977717

IUPAC[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
SMILESCCCCCCCCCCN(C)C(=O)OC[C@@H]1CC[C@@]2(CO)CCCN12
InChIInChI=1S/C21H40N2O3/c1-3-4-5-6-7-8-9-10-15-22(2)20(25)26-17-19-12-14-21(18-24)13-11-16-23(19)21/h19,24H,3-18H2,1-2H3/t19-,21+/m0/s1
InChIKeyHEKKJIAETMNTTB-PZJWPPBQSA-N
MW368.56 g/mol
LogP4.18
Rot. Bonds12

About [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate

[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate (PubChem CID 175977717) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
PubChem CID175977717
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
SMILESCCCCCCCCCCN(C)C(=O)OC[C@@H]1CC[C@@]2(CO)CCCN12
InChIInChI=1S/C21H40N2O3/c1-3-4-5-6-7-8-9-10-15-22(2)20(25)26-17-19-12-14-21(18-24)13-11-16-23(19)21/h19,24H,3-18H2,1-2H3/t19-,21+/m0/s1
InChIKeyHEKKJIAETMNTTB-PZJWPPBQSA-N
XLogP4.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.18
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

[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 167196751
[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 175977298
[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
CID 170368827
[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
ethyl N-methyl-N-octylcarbamate
CID 15790108
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367508
undecyl N-methyl-N-pentylcarbamate
CID 54297307
[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
CID 169000360
[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 169181916
[(3R,8R)-3-(pyrrolidin-1-ylmethoxymethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;hydrofluoride
CID 177009113
methyl N-hexyl-N-methylcarbamate
CID 14923771
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate
CID 90985973

Frequently Asked Questions

What is the IUPAC name of [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate?
The IUPAC name of [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate (CID 175977717) is [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate.
What is the SMILES notation for [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate?
The canonical SMILES for [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate is CCCCCCCCCCN(C)C(=O)OC[C@@H]1CC[C@@]2(CO)CCCN12.
What is the InChIKey of [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate?
The InChIKey is HEKKJIAETMNTTB-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-3-4-5-6-7-8-9-10-15-22(2)20(25)26-17-19-12-14-21(18-24)13-11-16-23(19)21/h19,24H,3-18H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate?
[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate has a molecular weight of 368.56 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate is sourced from PubChem (CID 175977717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).