(2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol

C20H40N2O2 — CID 162654551

IUPAC(2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol
SMILESN[C@H]1CN[C@H](CCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIInChI=1S/C20H40N2O2/c21-18-15-22-19(20(18)23)13-9-4-2-1-3-5-10-14-24-16-17-11-7-6-8-12-17/h17-20,22-23H,1-16,21H2/t18-,19+,20-/m0/s1
InChIKeyNGZOTCQFTFFOQP-ZCNNSNEGSA-N
MW340.55 g/mol
LogP3.36
Rot. Bonds12

About (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol

(2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol (PubChem CID 162654551) has the molecular formula C20H40N2O2 and a molecular weight of 340.55 g/mol. Its IUPAC name is (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol
PubChem CID162654551
Molecular FormulaC20H40N2O2
Molecular Weight340.55 g/mol
Exact Mass340.31
IUPAC Name(2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol
SMILESN[C@H]1CN[C@H](CCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIInChI=1S/C20H40N2O2/c21-18-15-22-19(20(18)23)13-9-4-2-1-3-5-10-14-24-16-17-11-7-6-8-12-17/h17-20,22-23H,1-16,21H2/t18-,19+,20-/m0/s1
InChIKeyNGZOTCQFTFFOQP-ZCNNSNEGSA-N
XLogP3.36
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 53.36
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-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol (CID 162654551) is (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol is N[C@H]1CN[C@H](CCCCCCCCCOCC2CCCCC2)[C@H]1O.
What is the InChIKey of (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol?
The InChIKey is NGZOTCQFTFFOQP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H40N2O2/c21-18-15-22-19(20(18)23)13-9-4-2-1-3-5-10-14-24-16-17-11-7-6-8-12-17/h17-20,22-23H,1-16,21H2/t18-,19+,20-/m0/s1.
What are the key properties of (2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol?
(2R,3S,4S)-4-amino-2-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol has a molecular weight of 340.55 g/mol, XLogP of 3.36, 12 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-[9-(cyclohexylmethoxy)nonyl]pyrrolidin-3-ol is sourced from PubChem (CID 162654551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).