(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride

C19H22ClN3O4 — CID 120792701

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)cc2)O1
InChIInChI=1S/C19H21N3O4.ClH/c20-11-16-8-9-17(26-16)19(24)22-13-4-6-14(7-5-13)25-15-3-1-2-12(10-15)18(21)23;/h1-7,10,16-17H,8-9,11,20H2,(H2,21,23)(H,22,24);1H/t16-,17+;/m1./s1
InChIKeyQTZFNIRDDUPGNQ-PPPUBMIESA-N
MW391.86 g/mol
LogP2.44
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120792701) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120792701
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)cc2)O1
InChIInChI=1S/C19H21N3O4.ClH/c20-11-16-8-9-17(26-16)19(24)22-13-4-6-14(7-5-13)25-15-3-1-2-12(10-15)18(21)23;/h1-7,10,16-17H,8-9,11,20H2,(H2,21,23)(H,22,24);1H/t16-,17+;/m1./s1
InChIKeyQTZFNIRDDUPGNQ-PPPUBMIESA-N
XLogP2.44
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120789075
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(3-pyridin-2-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
CID 120800465
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788355
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120792701) is (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is QTZFNIRDDUPGNQ-PPPUBMIESA-N. The full InChI is InChI=1S/C19H21N3O4.ClH/c20-11-16-8-9-17(26-16)19(24)22-13-4-6-14(7-5-13)25-15-3-1-2-12(10-15)18(21)23;/h1-7,10,16-17H,8-9,11,20H2,(H2,21,23)(H,22,24);1H/t16-,17+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 391.86 g/mol, XLogP of 2.44, 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-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120792701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).