(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide

C17H26N2O3 — CID 120790166

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
SMILESCC(C)CCOc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C17H26N2O3/c1-12(2)8-9-21-14-5-3-4-13(10-14)19-17(20)16-7-6-15(11-18)22-16/h3-5,10,12,15-16H,6-9,11,18H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyKWTAXCWWKLSCKS-CVEARBPZSA-N
MW306.41 g/mol
LogP2.56
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide (PubChem CID 120790166) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
PubChem CID120790166
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
SMILESCC(C)CCOc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C17H26N2O3/c1-12(2)8-9-21-14-5-3-4-13(10-14)19-17(20)16-7-6-15(11-18)22-16/h3-5,10,12,15-16H,6-9,11,18H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyKWTAXCWWKLSCKS-CVEARBPZSA-N
XLogP2.56
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]oxolane-2-carboxamide
CID 120786642
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449
(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide
CID 120786558
(2S,5R)-5-(aminomethyl)-N-(3-pyridin-2-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
CID 120800465
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]oxolane-2-carboxamide
CID 120790226
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
3-amino-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 39353480
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide (CID 120790166) is (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide is CC(C)CCOc1cccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide?
The InChIKey is KWTAXCWWKLSCKS-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(2)8-9-21-14-5-3-4-13(10-14)19-17(20)16-7-6-15(11-18)22-16/h3-5,10,12,15-16H,6-9,11,18H2,1-2H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 2.56, 7 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-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120790166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).