pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C18H29ClN2O5 — CID 91726883

IUPACpentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCCCl
InChIInChI=1S/C18H29ClN2O5/c1-2-3-4-12-25-17(23)15-8-6-10-20(15)16(22)14-7-5-11-21(14)18(24)26-13-9-19/h14-15H,2-13H2,1H3
InChIKeyJEXNSQFHRWKWKQ-UHFFFAOYSA-N
MW388.89 g/mol
LogP2.55
Rot. Bonds8

About pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91726883) has the molecular formula C18H29ClN2O5 and a molecular weight of 388.89 g/mol. Its IUPAC name is pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91726883
Molecular FormulaC18H29ClN2O5
Molecular Weight388.89 g/mol
Exact Mass388.18
IUPAC Namepentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCCCl
InChIInChI=1S/C18H29ClN2O5/c1-2-3-4-12-25-17(23)15-8-6-10-20(15)16(22)14-7-5-11-21(14)18(24)26-13-9-19/h14-15H,2-13H2,1H3
InChIKeyJEXNSQFHRWKWKQ-UHFFFAOYSA-N
XLogP2.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
pentyl 1-(1-prop-2-ynoxycarbonylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylate
CID 91721216
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735081
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142

Frequently Asked Questions

What is the IUPAC name of pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 91726883) is pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCCCl.
What is the InChIKey of pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JEXNSQFHRWKWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O5/c1-2-3-4-12-25-17(23)15-8-6-10-20(15)16(22)14-7-5-11-21(14)18(24)26-13-9-19/h14-15H,2-13H2,1H3.
What are the key properties of pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 388.89 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91726883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).