(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide

C17H26N2O3 — CID 120795614

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(OC(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-11(2)21-16-8-12(3)4-5-13(16)10-19-17(20)15-7-6-14(9-18)22-15/h4-5,8,11,14-15H,6-7,9-10,18H2,1-3H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyFEAWFZQMXBBGOK-CABCVRRESA-N
MW306.41 g/mol
LogP1.90
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide (PubChem CID 120795614) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
PubChem CID120795614
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(OC(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-11(2)21-16-8-12(3)4-5-13(16)10-19-17(20)15-7-6-14(9-18)22-15/h4-5,8,11,14-15H,6-7,9-10,18H2,1-3H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyFEAWFZQMXBBGOK-CABCVRRESA-N
XLogP1.90
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795625
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120801274
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120788732
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120794703
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(4-methyl-2-propan-2-yloxyphenyl)methyl]urea
CID 109398837

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide (CID 120795614) is (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(OC(C)C)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide?
The InChIKey is FEAWFZQMXBBGOK-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N2O3/c1-11(2)21-16-8-12(3)4-5-13(16)10-19-17(20)15-7-6-14(9-18)22-15/h4-5,8,11,14-15H,6-7,9-10,18H2,1-3H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 1.90, 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-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120795614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).