2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid

C19H27N3O4 — CID 98365268

IUPAC2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid
SMILESCN1C[C@]2(C)CN(C(=O)c3ccccc3NCC(=O)O)C[C@@](C)(C1)C2O
InChIInChI=1S/C19H27N3O4/c1-18-9-21(3)10-19(2,17(18)26)12-22(11-18)16(25)13-6-4-5-7-14(13)20-8-15(23)24/h4-7,17,20,26H,8-12H2,1-3H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyZTTBFBKELFFBAU-RTBURBONSA-N
MW361.44 g/mol
LogP0.96
Rot. Bonds4

About 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid

2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid (PubChem CID 98365268) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid
PubChem CID98365268
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid
SMILESCN1C[C@]2(C)CN(C(=O)c3ccccc3NCC(=O)O)C[C@@](C)(C1)C2O
InChIInChI=1S/C19H27N3O4/c1-18-9-21(3)10-19(2,17(18)26)12-22(11-18)16(25)13-6-4-5-7-14(13)20-8-15(23)24/h4-7,17,20,26H,8-12H2,1-3H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyZTTBFBKELFFBAU-RTBURBONSA-N
XLogP0.96
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid with MolForge

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Related Compounds

2-[2-(pyrrolidine-1-carbonyl)anilino]acetic acid
CID 50969463
[2-(ethylamino)phenyl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107223818
2-(2-acetylanilino)acetic acid;methanamine
CID 69423543
[2-(ethylamino)phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63620069
2-[2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
CID 50977591
2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
CID 95140673
[9-hydroxy-7-(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1H-indol-3-yl)methanone
CID 39378328
[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[2-(benzylamino)phenyl]methanone
CID 167914068
2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid
CID 70550819
2-[2-(1-cyclopropylethoxycarbonyl)anilino]acetic acid
CID 23345959
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-anilinophenyl)methanone;hydrochloride
CID 120815399
(3-hydroxy-3-propylazetidin-1-yl)-[2-(methylamino)phenyl]methanone
CID 107223814

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid?
The IUPAC name of 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid (CID 98365268) is 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid?
The canonical SMILES for 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid is CN1C[C@]2(C)CN(C(=O)c3ccccc3NCC(=O)O)C[C@@](C)(C1)C2O.
What is the InChIKey of 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid?
The InChIKey is ZTTBFBKELFFBAU-RTBURBONSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-18-9-21(3)10-19(2,17(18)26)12-22(11-18)16(25)13-6-4-5-7-14(13)20-8-15(23)24/h4-7,17,20,26H,8-12H2,1-3H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid?
2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid has a molecular weight of 361.44 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid is sourced from PubChem (CID 98365268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).