(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C27H31N2O4+ — CID 168782934

IUPAC(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCC#CC[C@]1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C27H30N2O4/c1-4-5-14-27(15-16-29(2,3)18-27)24(25(30)31)28-26(32)33-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,23-24H,14-18H2,1-3H3,(H-,28,30,31,32)/p+1/t24-,27+/m1/s1
InChIKeyYRWXQSHGKHOSLS-SQHAQQRYSA-O
MW447.56 g/mol
LogP3.86
Rot. Bonds6

About (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 168782934) has the molecular formula C27H31N2O4+ and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID168782934
Molecular FormulaC27H31N2O4+
Molecular Weight447.56 g/mol
Exact Mass447.23
IUPAC Name(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCC#CC[C@]1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C27H30N2O4/c1-4-5-14-27(15-16-29(2,3)18-27)24(25(30)31)28-26(32)33-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,23-24H,14-18H2,1-3H3,(H-,28,30,31,32)/p+1/t24-,27+/m1/s1
InChIKeyYRWXQSHGKHOSLS-SQHAQQRYSA-O
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783067
(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782926
(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
(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782950
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid
CID 168783013
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 168782934) is (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is CC#CC[C@]1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1.
What is the InChIKey of (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is YRWXQSHGKHOSLS-SQHAQQRYSA-O. The full InChI is InChI=1S/C27H30N2O4/c1-4-5-14-27(15-16-29(2,3)18-27)24(25(30)31)28-26(32)33-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,23-24H,14-18H2,1-3H3,(H-,28,30,31,32)/p+1/t24-,27+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 447.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 168782934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).