(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide

C18H27N3O2 — CID 120797320

IUPAC(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccccc2CN2CCCC2)O1
InChIInChI=1S/C18H27N3O2/c19-11-16-7-8-17(23-16)18(22)20-12-14-5-1-2-6-15(14)13-21-9-3-4-10-21/h1-2,5-6,16-17H,3-4,7-13,19H2,(H,20,22)/t16-,17+/m1/s1
InChIKeyRDVRXWIWNCOVPO-SJORKVTESA-N
MW317.43 g/mol
LogP1.40
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide (PubChem CID 120797320) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
PubChem CID120797320
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccccc2CN2CCCC2)O1
InChIInChI=1S/C18H27N3O2/c19-11-16-7-8-17(23-16)18(22)20-12-14-5-1-2-6-15(14)13-21-9-3-4-10-21/h1-2,5-6,16-17H,3-4,7-13,19H2,(H,20,22)/t16-,17+/m1/s1
InChIKeyRDVRXWIWNCOVPO-SJORKVTESA-N
XLogP1.40
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797326
(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120797845
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120799868
(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785869
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120799128
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120800723
1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 120799937
(2S,5R)-5-(aminomethyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)oxolane-2-carboxamide
CID 120797014

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide (CID 120797320) is (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2CN2CCCC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is RDVRXWIWNCOVPO-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N3O2/c19-11-16-7-8-17(23-16)18(22)20-12-14-5-1-2-6-15(14)13-21-9-3-4-10-21/h1-2,5-6,16-17H,3-4,7-13,19H2,(H,20,22)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120797320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).