(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide

C19H29N3O3 — CID 120799868

IUPAC(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)O1
InChIInChI=1S/C19H29N3O3/c20-11-17-5-6-18(25-17)19(24)21-12-14-1-3-15(4-2-14)13-22-9-7-16(23)8-10-22/h1-4,16-18,23H,5-13,20H2,(H,21,24)/t17-,18+/m1/s1
InChIKeyXIQJOOCEPAZXOW-MSOLQXFVSA-N
MW347.46 g/mol
LogP0.77
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide (PubChem CID 120799868) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
PubChem CID120799868
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)O1
InChIInChI=1S/C19H29N3O3/c20-11-17-5-6-18(25-17)19(24)21-12-14-1-3-15(4-2-14)13-22-9-7-16(23)8-10-22/h1-4,16-18,23H,5-13,20H2,(H,21,24)/t17-,18+/m1/s1
InChIKeyXIQJOOCEPAZXOW-MSOLQXFVSA-N
XLogP0.77
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide (CID 120799868) is (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is XIQJOOCEPAZXOW-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O3/c20-11-17-5-6-18(25-17)19(24)21-12-14-1-3-15(4-2-14)13-22-9-7-16(23)8-10-22/h1-4,16-18,23H,5-13,20H2,(H,21,24)/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120799868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).