2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol

C16H31NO3 — CID 107264493

IUPAC2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol
SMILESCCCCOCC(O)CN1CCCC1C1CCCC1O
InChIInChI=1S/C16H31NO3/c1-2-3-10-20-12-13(18)11-17-9-5-7-15(17)14-6-4-8-16(14)19/h13-16,18-19H,2-12H2,1H3
InChIKeyMQSPNWDSBPBGAZ-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.79
Rot. Bonds8

About 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol

2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol (PubChem CID 107264493) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol
PubChem CID107264493
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol
SMILESCCCCOCC(O)CN1CCCC1C1CCCC1O
InChIInChI=1S/C16H31NO3/c1-2-3-10-20-12-13(18)11-17-9-5-7-15(17)14-6-4-8-16(14)19/h13-16,18-19H,2-12H2,1H3
InChIKeyMQSPNWDSBPBGAZ-UHFFFAOYSA-N
XLogP1.79
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol?
The IUPAC name of 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol (CID 107264493) is 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol.
What is the SMILES notation for 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol?
The canonical SMILES for 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol is CCCCOCC(O)CN1CCCC1C1CCCC1O.
What is the InChIKey of 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol?
The InChIKey is MQSPNWDSBPBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-2-3-10-20-12-13(18)11-17-9-5-7-15(17)14-6-4-8-16(14)19/h13-16,18-19H,2-12H2,1H3.
What are the key properties of 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol?
2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol has a molecular weight of 285.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-butoxy-2-hydroxypropyl)pyrrolidin-2-yl]cyclopentan-1-ol is sourced from PubChem (CID 107264493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).