(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide

C20H30N2O3 — CID 129434540

IUPAC(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide
SMILESC[C@H](CCNC(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-15(16-6-3-2-4-7-16)9-11-21-20(24)22-12-5-8-18(22)17-14-25-13-10-19(17)23/h2-4,6-7,15,17-19,23H,5,8-14H2,1H3,(H,21,24)/t15-,17-,18-,19+/m1/s1
InChIKeyDXNMDLTYEJPUCY-OWYHZJEWSA-N
MW346.47 g/mol
LogP2.75
Rot. Bonds5

About (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide

(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide (PubChem CID 129434540) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide
PubChem CID129434540
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide
SMILESC[C@H](CCNC(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-15(16-6-3-2-4-7-16)9-11-21-20(24)22-12-5-8-18(22)17-14-25-13-10-19(17)23/h2-4,6-7,15,17-19,23H,5,8-14H2,1H3,(H,21,24)/t15-,17-,18-,19+/m1/s1
InChIKeyDXNMDLTYEJPUCY-OWYHZJEWSA-N
XLogP2.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide (CID 129434540) is (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide is C[C@H](CCNC(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O)c1ccccc1.
What is the InChIKey of (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide?
The InChIKey is DXNMDLTYEJPUCY-OWYHZJEWSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(16-6-3-2-4-7-16)9-11-21-20(24)22-12-5-8-18(22)17-14-25-13-10-19(17)23/h2-4,6-7,15,17-19,23H,5,8-14H2,1H3,(H,21,24)/t15-,17-,18-,19+/m1/s1.
What are the key properties of (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide?
(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]-N-[(3R)-3-phenylbutyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 129434540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).