(2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol

C22H44N2O2 — CID 162645802

IUPAC(2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol
SMILESN[C@H]1CN[C@H](CCCCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIInChI=1S/C22H44N2O2/c23-20-17-24-21(22(20)25)15-11-6-4-2-1-3-5-7-12-16-26-18-19-13-9-8-10-14-19/h19-22,24-25H,1-18,23H2/t20-,21+,22-/m0/s1
InChIKeySHEPYXNGVMKLQD-BDTNDASRSA-N
MW368.61 g/mol
LogP4.14
Rot. Bonds14

About (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol

(2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol (PubChem CID 162645802) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol
PubChem CID162645802
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name(2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol
SMILESN[C@H]1CN[C@H](CCCCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIInChI=1S/C22H44N2O2/c23-20-17-24-21(22(20)25)15-11-6-4-2-1-3-5-7-12-16-26-18-19-13-9-8-10-14-19/h19-22,24-25H,1-18,23H2/t20-,21+,22-/m0/s1
InChIKeySHEPYXNGVMKLQD-BDTNDASRSA-N
XLogP4.14
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.14
H-Bond Donors ≤ 53
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 (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol (CID 162645802) is (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol is N[C@H]1CN[C@H](CCCCCCCCCCCOCC2CCCCC2)[C@H]1O.
What is the InChIKey of (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol?
The InChIKey is SHEPYXNGVMKLQD-BDTNDASRSA-N. The full InChI is InChI=1S/C22H44N2O2/c23-20-17-24-21(22(20)25)15-11-6-4-2-1-3-5-7-12-16-26-18-19-13-9-8-10-14-19/h19-22,24-25H,1-18,23H2/t20-,21+,22-/m0/s1.
What are the key properties of (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol?
(2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol has a molecular weight of 368.61 g/mol, XLogP of 4.14, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-amino-2-[11-(cyclohexylmethoxy)undecyl]pyrrolidin-3-ol is sourced from PubChem (CID 162645802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).