(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride

C21H24ClN3O5 — CID 120783585

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C21H23N3O5.ClH/c22-10-14-6-8-18(29-14)21(26)24-16-4-2-1-3-15(16)20(25)23-11-13-5-7-17-19(9-13)28-12-27-17;/h1-5,7,9,14,18H,6,8,10-12,22H2,(H,23,25)(H,24,26);1H/t14-,18+;/m1./s1
InChIKeyVCFIKSURPCPXOU-CQZNTPMBSA-N
MW433.89 g/mol
LogP2.21
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120783585) has the molecular formula C21H24ClN3O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120783585
Molecular FormulaC21H24ClN3O5
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C21H23N3O5.ClH/c22-10-14-6-8-18(29-14)21(26)24-16-4-2-1-3-15(16)20(25)23-11-13-5-7-17-19(9-13)28-12-27-17;/h1-5,7,9,14,18H,6,8,10-12,22H2,(H,23,25)(H,24,26);1H/t14-,18+;/m1./s1
InChIKeyVCFIKSURPCPXOU-CQZNTPMBSA-N
XLogP2.21
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
CID 120782563
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955024
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120783585) is (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is VCFIKSURPCPXOU-CQZNTPMBSA-N. The full InChI is InChI=1S/C21H23N3O5.ClH/c22-10-14-6-8-18(29-14)21(26)24-16-4-2-1-3-15(16)20(25)23-11-13-5-7-17-19(9-13)28-12-27-17;/h1-5,7,9,14,18H,6,8,10-12,22H2,(H,23,25)(H,24,26);1H/t14-,18+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 433.89 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120783585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).