(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide

C13H17ClN2O3 — CID 120783154

IUPAC(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-18-11-4-2-8(6-10(11)14)16-13(17)12-5-3-9(7-15)19-12/h2,4,6,9,12H,3,5,7,15H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyKAZWKSKZNFIRJD-SKDRFNHKSA-N
MW284.74 g/mol
LogP1.79
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide (PubChem CID 120783154) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
PubChem CID120783154
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-18-11-4-2-8(6-10(11)14)16-13(17)12-5-3-9(7-15)19-12/h2,4,6,9,12H,3,5,7,15H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyKAZWKSKZNFIRJD-SKDRFNHKSA-N
XLogP1.79
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-ethoxy-4-methoxyphenyl)oxolane-2-carboxamide
CID 120786894
(2S,5R)-5-(aminomethyl)-N-[3-[2-(cyclopropylamino)-2-oxoethoxy]-4-methoxyphenyl]oxolane-2-carboxamide;hydrochloride
CID 120786885
(2S,5R)-5-(aminomethyl)-N-(3,4,5-trimethoxyphenyl)oxolane-2-carboxamide
CID 120782760
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide (CID 120783154) is (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide?
The InChIKey is KAZWKSKZNFIRJD-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-18-11-4-2-8(6-10(11)14)16-13(17)12-5-3-9(7-15)19-12/h2,4,6,9,12H,3,5,7,15H2,1H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide has a molecular weight of 284.74 g/mol, XLogP of 1.79, 4 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-chloro-4-methoxyphenyl)oxolane-2-carboxamide is sourced from PubChem (CID 120783154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).