(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C26H31N2O4+ — CID 168782926

IUPAC(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESC=CC[C@]1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C26H30N2O4/c1-4-13-26(14-15-28(2,3)17-26)23(24(29)30)27-25(31)32-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h4-12,22-23H,1,13-17H2,2-3H3,(H-,27,29,30,31)/p+1/t23-,26-/m0/s1
InChIKeyJWKOBWZIRMYETI-OZXSUGGESA-O
MW435.54 g/mol
LogP4.02
Rot. Bonds7

About (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 168782926) has the molecular formula C26H31N2O4+ and a molecular weight of 435.54 g/mol. Its IUPAC name is (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID168782926
Molecular FormulaC26H31N2O4+
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESC=CC[C@]1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C26H30N2O4/c1-4-13-26(14-15-28(2,3)17-26)23(24(29)30)27-25(31)32-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h4-12,22-23H,1,13-17H2,2-3H3,(H-,27,29,30,31)/p+1/t23-,26-/m0/s1
InChIKeyJWKOBWZIRMYETI-OZXSUGGESA-O
XLogP4.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782950
(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783067
(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782934
(2R)-2-[(3S)-3-(2-azidoethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783097
(2S)-2-[(3R)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783129
(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783024
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid
CID 168783013
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 168782926) is (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is C=CC[C@]1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1.
What is the InChIKey of (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is JWKOBWZIRMYETI-OZXSUGGESA-O. The full InChI is InChI=1S/C26H30N2O4/c1-4-13-26(14-15-28(2,3)17-26)23(24(29)30)27-25(31)32-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h4-12,22-23H,1,13-17H2,2-3H3,(H-,27,29,30,31)/p+1/t23-,26-/m0/s1.
What are the key properties of (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 435.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 168782926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).