(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride

C19H28ClNO3 — CID 162316576

IUPAC(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@@H](CC2CC2)[C@H]1Cc1ccccc1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-13-17(10-14-5-3-2-4-6-14)16(9-15-7-8-15)11-22-12-18(20)19(21)23-13;/h2-6,13,15-18H,7-12,20H2,1H3;1H/t13-,16+,17-,18-;/m0./s1
InChIKeyBIKZJFMRTRUVCH-XUEOZKIVSA-N
MW353.89 g/mol
LogP2.97
Rot. Bonds4

About (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride (PubChem CID 162316576) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
PubChem CID162316576
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@@H](CC2CC2)[C@H]1Cc1ccccc1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-13-17(10-14-5-3-2-4-6-14)16(9-15-7-8-15)11-22-12-18(20)19(21)23-13;/h2-6,13,15-18H,7-12,20H2,1H3;1H/t13-,16+,17-,18-;/m0./s1
InChIKeyBIKZJFMRTRUVCH-XUEOZKIVSA-N
XLogP2.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride (CID 162316576) is (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride is C[C@@H]1OC(=O)[C@@H](N)COC[C@@H](CC2CC2)[C@H]1Cc1ccccc1.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride?
The InChIKey is BIKZJFMRTRUVCH-XUEOZKIVSA-N. The full InChI is InChI=1S/C19H27NO3.ClH/c1-13-17(10-14-5-3-2-4-6-14)16(9-15-7-8-15)11-22-12-18(20)19(21)23-13;/h2-6,13,15-18H,7-12,20H2,1H3;1H/t13-,16+,17-,18-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride is sourced from PubChem (CID 162316576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).