1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid

C30H45N3O3 — CID 123689788

IUPAC1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(O)N(c1ccccc1)C1CC2CCCC(C1)N2CC1CC2CCCC(C2)C1
InChIInChI=1S/C30H45N3O3/c34-29(35)28-13-6-14-31(28)30(36)33(24-9-2-1-3-10-24)27-18-25-11-5-12-26(19-27)32(25)20-23-16-21-7-4-8-22(15-21)17-23/h1-3,9-10,21-23,25-28,30,36H,4-8,11-20H2,(H,34,35)
InChIKeyWNMVWSZXQKUBAL-UHFFFAOYSA-N
MW495.71 g/mol
LogP4.92
Rot. Bonds7

About 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid

1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid (PubChem CID 123689788) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid
PubChem CID123689788
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Name1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(O)N(c1ccccc1)C1CC2CCCC(C1)N2CC1CC2CCCC(C2)C1
InChIInChI=1S/C30H45N3O3/c34-29(35)28-13-6-14-31(28)30(36)33(24-9-2-1-3-10-24)27-18-25-11-5-12-26(19-27)32(25)20-23-16-21-7-4-8-22(15-21)17-23/h1-3,9-10,21-23,25-28,30,36H,4-8,11-20H2,(H,34,35)
InChIKeyWNMVWSZXQKUBAL-UHFFFAOYSA-N
XLogP4.92
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-N-phenylpropanamide
CID 123922608
1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
CID 123509817
1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
CID 22996998
1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid
CID 159865843
(2R)-1-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119913957
1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 144657565
1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
CID 69182607
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71614177
1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 144657561
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968

Frequently Asked Questions

What is the IUPAC name of 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid (CID 123689788) is 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(O)N(c1ccccc1)C1CC2CCCC(C1)N2CC1CC2CCCC(C2)C1.
What is the InChIKey of 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WNMVWSZXQKUBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c34-29(35)28-13-6-14-31(28)30(36)33(24-9-2-1-3-10-24)27-18-25-11-5-12-26(19-27)32(25)20-23-16-21-7-4-8-22(15-21)17-23/h1-3,9-10,21-23,25-28,30,36H,4-8,11-20H2,(H,34,35).
What are the key properties of 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid?
1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 495.71 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-hydroxymethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123689788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).