2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid

C17H25N3O3 — CID 170235286

IUPAC2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid
SMILESCN(C)[C@@]1(c2ccccc2)CCCNC(=O)N(CC(=O)O)CC1
InChIInChI=1S/C17H25N3O3/c1-19(2)17(14-7-4-3-5-8-14)9-6-11-18-16(23)20(12-10-17)13-15(21)22/h3-5,7-8H,6,9-13H2,1-2H3,(H,18,23)(H,21,22)/t17-/m0/s1
InChIKeyQSPTYQABGQLIBV-KRWDZBQOSA-N
MW319.41 g/mol
LogP1.72
Rot. Bonds4

About 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid

2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid (PubChem CID 170235286) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid
PubChem CID170235286
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid
SMILESCN(C)[C@@]1(c2ccccc2)CCCNC(=O)N(CC(=O)O)CC1
InChIInChI=1S/C17H25N3O3/c1-19(2)17(14-7-4-3-5-8-14)9-6-11-18-16(23)20(12-10-17)13-15(21)22/h3-5,7-8H,6,9-13H2,1-2H3,(H,18,23)(H,21,22)/t17-/m0/s1
InChIKeyQSPTYQABGQLIBV-KRWDZBQOSA-N
XLogP1.72
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-7-(dimethylamino)-7-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-1,3-diazonan-2-one
CID 146429990
2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride
CID 130200787
2-[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 67357191
(3S)-N-[3-(dimethylamino)propyl]-2-oxo-3-phenylpiperidine-3-carboxamide
CID 97356248
N-[3-(dimethylamino)propyl]-2-oxo-3-phenylpiperidine-3-carboxamide;hydrobromide
CID 117067971
2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]phenol
CID 138687800
8-(dimethylamino)-3-ethyl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130246925
(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
CID 130251739
2-[2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide
CID 137407639
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
1-amino-4-(dimethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 130202617
4-(dimethylamino)-4-phenylcyclohexan-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159154221

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid?
The IUPAC name of 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid (CID 170235286) is 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid?
The canonical SMILES for 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid is CN(C)[C@@]1(c2ccccc2)CCCNC(=O)N(CC(=O)O)CC1.
What is the InChIKey of 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid?
The InChIKey is QSPTYQABGQLIBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19(2)17(14-7-4-3-5-8-14)9-6-11-18-16(23)20(12-10-17)13-15(21)22/h3-5,7-8H,6,9-13H2,1-2H3,(H,18,23)(H,21,22)/t17-/m0/s1.
What are the key properties of 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid?
2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid has a molecular weight of 319.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(dimethylamino)-2-oxo-7-phenyl-1,3-diazonan-1-yl]acetic acid is sourced from PubChem (CID 170235286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).